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

C24H15F5N4O5S2 — CID 90260459

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

1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 90260459) has the molecular formula C24H15F5N4O5S2 and a molecular weight of 598.53 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
• PubChem CID: 90260459
• Molecular Formula: C24H15F5N4O5S2
• Molecular Weight: 598.53 g/mol
• Exact Mass: 598.04
• IUPAC Name: 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
• SMILES: CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3sccc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F
• InChI: InChI=1S/C24H15F5N4O5S2/c1-40(37,38)31-20(34)19-18(33-22(35)14-6-7-39-21(14)30-23(33)36)15-9-12(24(27,28)29)2-5-17(15)32(19)10-11-8-13(25)3-4-16(11)26/h2-9H,10H2,1H3,(H,30,36)(H,31,34)
• InChIKey: TWYANAFMDJJTOO-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 123.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.53
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide (CID 90260459) is 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide.

What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3sccc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F.

What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

The InChIKey is TWYANAFMDJJTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5N4O5S2/c1-40(37,38)31-20(34)19-18(33-22(35)14-6-7-39-21(14)30-23(33)36)15-9-12(24(27,28)29)2-5-17(15)32(19)10-11-8-13(25)3-4-16(11)26/h2-9H,10H2,1H3,(H,30,36)(H,31,34).

What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 598.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 90260459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).