1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea

C24H25ClF3N9O3S3 — CID 58334232

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea (PubChem CID 58334232) has the molecular formula C24H25ClF3N9O3S3 and a molecular weight of 676.17 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea
• PubChem CID: 58334232
• Molecular Formula: C24H25ClF3N9O3S3
• Molecular Weight: 676.17 g/mol
• Exact Mass: 675.09
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea
• SMILES: CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC[C@H](NC(=O)NS(=O)(=O)c4ccc(Cl)s4)C3)nc2s1
• InChI: InChI=1S/C24H25ClF3N9O3S3/c1-2-3-14-10-15-19(35-8-9-37-17(12-35)32-33-21(37)24(26,27)28)30-22(31-20(15)41-14)36-7-6-13(11-36)29-23(38)34-43(39,40)18-5-4-16(25)42-18/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H2,29,34,38)/t13-/m0/s1
• InChIKey: WHAITTJMFKCSJR-ZDUSSCGKSA-N
• XLogP: 4.26
• TPSA: 138.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.17
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea (CID 58334232) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC[C@H](NC(=O)NS(=O)(=O)c4ccc(Cl)s4)C3)nc2s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea?

The InChIKey is WHAITTJMFKCSJR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H25ClF3N9O3S3/c1-2-3-14-10-15-19(35-8-9-37-17(12-35)32-33-21(37)24(26,27)28)30-22(31-20(15)41-14)36-7-6-13(11-36)29-23(38)34-43(39,40)18-5-4-16(25)42-18/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H2,29,34,38)/t13-/m0/s1.

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea has a molecular weight of 676.17 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 58334232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).