3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide

C22H15F3N4O5S3 — CID 42610796

IUPAC3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccsc1
InChIInChI=1S/C22H15F3N4O5S3/c1-37(33,34)27-19(30)18-17(29-20(31)14-9-36-10-15(14)26-21(29)32)13-6-12(22(23,24)25)2-3-16(13)28(18)7-11-4-5-35-8-11/h2-6,8-10H,7H2,1H3,(H,26,32)(H,27,30)
InChIKeyRUXNKOJDTHQTHT-UHFFFAOYSA-N
MW568.58 g/mol
LogP3.51
Rot. Bonds5

About 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide

3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 42610796) has the molecular formula C22H15F3N4O5S3 and a molecular weight of 568.58 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide
PubChem CID42610796
Molecular FormulaC22H15F3N4O5S3
Molecular Weight568.58 g/mol
Exact Mass568.02
IUPAC Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccsc1
InChIInChI=1S/C22H15F3N4O5S3/c1-37(33,34)27-19(30)18-17(29-20(31)14-9-36-10-15(14)26-21(29)32)13-6-12(22(23,24)25)2-3-16(13)28(18)7-11-4-5-35-8-11/h2-6,8-10H,7H2,1H3,(H,26,32)(H,27,30)
InChIKeyRUXNKOJDTHQTHT-UHFFFAOYSA-N
XLogP3.51
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide?
The IUPAC name of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide (CID 42610796) is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide.
What is the SMILES notation for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide?
The canonical SMILES for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccsc1.
What is the InChIKey of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide?
The InChIKey is RUXNKOJDTHQTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O5S3/c1-37(33,34)27-19(30)18-17(29-20(31)14-9-36-10-15(14)26-21(29)32)13-6-12(22(23,24)25)2-3-16(13)28(18)7-11-4-5-35-8-11/h2-6,8-10H,7H2,1H3,(H,26,32)(H,27,30).
What are the key properties of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide?
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 568.58 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 42610796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).