1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea

C24H25Cl2N3O3S2 — CID 130447601

About 1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea

1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea (PubChem CID 130447601) has the molecular formula C24H25Cl2N3O3S2 and a molecular weight of 538.52 g/mol. Its IUPAC name is 1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea
• PubChem CID: 130447601
• Molecular Formula: C24H25Cl2N3O3S2
• Molecular Weight: 538.52 g/mol
• Exact Mass: 537.07
• IUPAC Name: 1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea
• SMILES: CC(NC(=O)Nc1ccc(S(=O)(=O)Cc2cc3c(s2)CN(C)CC3)cc1)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C24H25Cl2N3O3S2/c1-15(20-4-3-5-21(25)23(20)26)27-24(30)28-17-6-8-19(9-7-17)34(31,32)14-18-12-16-10-11-29(2)13-22(16)33-18/h3-9,12,15H,10-11,13-14H2,1-2H3,(H2,27,28,30)
• InChIKey: RBODPMZZQMBERN-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea?

The IUPAC name of 1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea (CID 130447601) is 1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea.

What is the SMILES notation for 1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea?

The canonical SMILES for 1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea is CC(NC(=O)Nc1ccc(S(=O)(=O)Cc2cc3c(s2)CN(C)CC3)cc1)c1cccc(Cl)c1Cl.

What is the InChIKey of 1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea?

The InChIKey is RBODPMZZQMBERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O3S2/c1-15(20-4-3-5-21(25)23(20)26)27-24(30)28-17-6-8-19(9-7-17)34(31,32)14-18-12-16-10-11-29(2)13-22(16)33-18/h3-9,12,15H,10-11,13-14H2,1-2H3,(H2,27,28,30).

What are the key properties of 1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea?

1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea has a molecular weight of 538.52 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea is sourced from PubChem (CID 130447601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).