N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide

C30H37N3O4S2 — CID 3412563

About N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide

N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide (PubChem CID 3412563) has the molecular formula C30H37N3O4S2 and a molecular weight of 567.78 g/mol. Its IUPAC name is N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide
• PubChem CID: 3412563
• Molecular Formula: C30H37N3O4S2
• Molecular Weight: 567.78 g/mol
• Exact Mass: 567.22
• IUPAC Name: N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(C(C)(C)C)cc2)C(C)C)cc1
• InChI: InChI=1S/C30H37N3O4S2/c1-20(2)33(39(36,37)25-13-11-24(12-14-25)31-21(3)34)19-28(35)32-17-15-27-26(16-18-38-27)29(32)22-7-9-23(10-8-22)30(4,5)6/h7-14,16,18,20,29H,15,17,19H2,1-6H3,(H,31,34)
• InChIKey: QHIKWLJJYRKJEM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide (CID 3412563) is N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(C(C)(C)C)cc2)C(C)C)cc1.

What is the InChIKey of N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide?

The InChIKey is QHIKWLJJYRKJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S2/c1-20(2)33(39(36,37)25-13-11-24(12-14-25)31-21(3)34)19-28(35)32-17-15-27-26(16-18-38-27)29(32)22-7-9-23(10-8-22)30(4,5)6/h7-14,16,18,20,29H,15,17,19H2,1-6H3,(H,31,34).

What are the key properties of N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide?

N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide has a molecular weight of 567.78 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 3412563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).