1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

C23H12F5N3O4S — CID 56672290

IUPAC1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C23H12F5N3O4S/c24-12-3-1-10(15(25)6-12)7-30-17-4-2-11(23(26,27)28)5-13(17)18(19(30)21(33)34)31-20(32)14-8-36-9-16(14)29-22(31)35/h1-6,8-9H,7H2,(H,29,35)(H,33,34)
InChIKeyAQKPKIWSEDSGRV-UHFFFAOYSA-N
MW521.42 g/mol
LogP4.74
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 56672290) has the molecular formula C23H12F5N3O4S and a molecular weight of 521.42 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID56672290
Molecular FormulaC23H12F5N3O4S
Molecular Weight521.42 g/mol
Exact Mass521.05
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C23H12F5N3O4S/c24-12-3-1-10(15(25)6-12)7-30-17-4-2-11(23(26,27)28)5-13(17)18(19(30)21(33)34)31-20(32)14-8-36-9-16(14)29-22(31)35/h1-6,8-9H,7H2,(H,29,35)(H,33,34)
InChIKeyAQKPKIWSEDSGRV-UHFFFAOYSA-N
XLogP4.74
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 56672290) is 1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is AQKPKIWSEDSGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F5N3O4S/c24-12-3-1-10(15(25)6-12)7-30-17-4-2-11(23(26,27)28)5-13(17)18(19(30)21(33)34)31-20(32)14-8-36-9-16(14)29-22(31)35/h1-6,8-9H,7H2,(H,29,35)(H,33,34).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 521.42 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 56672290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).