1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid

C80H52ClF9N16O17S3 — CID 159278784

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCCCn1c(C(=O)O)c(N2C(=O)Cc3cscc3C2=O)c2cc(C(F)(F)F)ccc21.Cn1c(C(=O)Nc2nn[nH]n2)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(C(F)(F)F)ccc21.Cn1c(C(=O)O)c(N2C(=O)Cc3ccccc3C2=O)c2cc([N+](=O)[O-])ccc21.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)s1
InChIInChI=1S/C21H11ClF3N3O4S2.C20H13F3N8O3.C20H15F3N2O4S.C19H13N3O6/c22-15-4-2-10(34-15)6-27-14-3-1-9(21(23,24)25)5-11(14)16(17(27)19(30)31)28-18(29)12-7-33-8-13(12)26-20(28)32;1-30-13-7-6-9(20(21,22)23)8-11(13)14(15(30)16(32)25-18-26-28-29-27-18)31-17(33)10-4-2-3-5-12(10)24-19(31)34;1-2-5-24-14-4-3-11(20(21,22)23)7-12(14)16(17(24)19(28)29)25-15(26)6-10-8-30-9-13(10)18(25)27;1-20-14-7-6-11(22(27)28)9-13(14)16(17(20)19(25)26)21-15(23)8-10-4-2-3-5-12(10)18(21)24/h1-5,7-8H,6H2,(H,26,32)(H,30,31);2-8H,1H3,(H,24,34)(H2,25,26,27,28,29,32);3-4,7-9H,2,5-6H2,1H3,(H,28,29);2-7,9H,8H2,1H3,(H,25,26)
InChIKeyKYQMEDZQINPEMT-UHFFFAOYSA-N
MW1812.03 g/mol
LogP14.20
Rot. Bonds14

About 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 159278784) has the molecular formula C80H52ClF9N16O17S3 and a molecular weight of 1812.03 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID159278784
Molecular FormulaC80H52ClF9N16O17S3
Molecular Weight1812.03 g/mol
Exact Mass1810.24
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCCCn1c(C(=O)O)c(N2C(=O)Cc3cscc3C2=O)c2cc(C(F)(F)F)ccc21.Cn1c(C(=O)Nc2nn[nH]n2)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(C(F)(F)F)ccc21.Cn1c(C(=O)O)c(N2C(=O)Cc3ccccc3C2=O)c2cc([N+](=O)[O-])ccc21.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)s1
InChIInChI=1S/C21H11ClF3N3O4S2.C20H13F3N8O3.C20H15F3N2O4S.C19H13N3O6/c22-15-4-2-10(34-15)6-27-14-3-1-9(21(23,24)25)5-11(14)16(17(27)19(30)31)28-18(29)12-7-33-8-13(12)26-20(28)32;1-30-13-7-6-9(20(21,22)23)8-11(13)14(15(30)16(32)25-18-26-28-29-27-18)31-17(33)10-4-2-3-5-12(10)24-19(31)34;1-2-5-24-14-4-3-11(20(21,22)23)7-12(14)16(17(24)19(28)29)25-15(26)6-10-8-30-9-13(10)18(25)27;1-20-14-7-6-11(22(27)28)9-13(14)16(17(20)19(25)26)21-15(23)8-10-4-2-3-5-12(10)18(21)24/h1-5,7-8H,6H2,(H,26,32)(H,30,31);2-8H,1H3,(H,24,34)(H2,25,26,27,28,29,32);3-4,7-9H,2,5-6H2,1H3,(H,28,29);2-7,9H,8H2,1H3,(H,25,26)
InChIKeyKYQMEDZQINPEMT-UHFFFAOYSA-N
XLogP14.20
TPSA442.80 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001812.03
LogP ≤ 514.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid (CID 159278784) is 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid is CCCn1c(C(=O)O)c(N2C(=O)Cc3cscc3C2=O)c2cc(C(F)(F)F)ccc21.Cn1c(C(=O)Nc2nn[nH]n2)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(C(F)(F)F)ccc21.Cn1c(C(=O)O)c(N2C(=O)Cc3ccccc3C2=O)c2cc([N+](=O)[O-])ccc21.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is KYQMEDZQINPEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF3N3O4S2.C20H13F3N8O3.C20H15F3N2O4S.C19H13N3O6/c22-15-4-2-10(34-15)6-27-14-3-1-9(21(23,24)25)5-11(14)16(17(27)19(30)31)28-18(29)12-7-33-8-13(12)26-20(28)32;1-30-13-7-6-9(20(21,22)23)8-11(13)14(15(30)16(32)25-18-26-28-29-27-18)31-17(33)10-4-2-3-5-12(10)24-19(31)34;1-2-5-24-14-4-3-11(20(21,22)23)7-12(14)16(17(24)19(28)29)25-15(26)6-10-8-30-9-13(10)18(25)27;1-20-14-7-6-11(22(27)28)9-13(14)16(17(20)19(25)26)21-15(23)8-10-4-2-3-5-12(10)18(21)24/h1-5,7-8H,6H2,(H,26,32)(H,30,31);2-8H,1H3,(H,24,34)(H2,25,26,27,28,29,32);3-4,7-9H,2,5-6H2,1H3,(H,28,29);2-7,9H,8H2,1H3,(H,25,26).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 1812.03 g/mol, XLogP of 14.20, 14 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-nitroindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-propyl-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 159278784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).