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

C24H16F4N4O5S2 — CID 57392542

IUPAC3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F
InChIInChI=1S/C24H16F4N4O5S2/c1-39(36,37)30-21(33)20-19(32-22(34)15-10-38-11-17(15)29-23(32)35)14-8-13(24(26,27)28)6-7-18(14)31(20)9-12-4-2-3-5-16(12)25/h2-8,10-11H,9H2,1H3,(H,29,35)(H,30,33)
InChIKeyVHEYPANUACPTMM-UHFFFAOYSA-N
MW580.54 g/mol
LogP3.59
Rot. Bonds5

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

3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 57392542) has the molecular formula C24H16F4N4O5S2 and a molecular weight of 580.54 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
PubChem CID57392542
Molecular FormulaC24H16F4N4O5S2
Molecular Weight580.54 g/mol
Exact Mass580.05
IUPAC Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F
InChIInChI=1S/C24H16F4N4O5S2/c1-39(36,37)30-21(33)20-19(32-22(34)15-10-38-11-17(15)29-23(32)35)14-8-13(24(26,27)28)6-7-18(14)31(20)9-12-4-2-3-5-16(12)25/h2-8,10-11H,9H2,1H3,(H,29,35)(H,30,33)
InChIKeyVHEYPANUACPTMM-UHFFFAOYSA-N
XLogP3.59
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-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)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?
The IUPAC name of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide (CID 57392542) is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide.
What is the SMILES notation for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?
The canonical SMILES for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F.
What is the InChIKey of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?
The InChIKey is VHEYPANUACPTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N4O5S2/c1-39(36,37)30-21(33)20-19(32-22(34)15-10-38-11-17(15)29-23(32)35)14-8-13(24(26,27)28)6-7-18(14)31(20)9-12-4-2-3-5-16(12)25/h2-8,10-11H,9H2,1H3,(H,29,35)(H,30,33).
What are the key properties of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 580.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 57392542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).