N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C20H19N7OS — CID 125432534

About N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 125432534) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• PubChem CID: 125432534
• Molecular Formula: C20H19N7OS
• Molecular Weight: 405.49 g/mol
• Exact Mass: 405.14
• IUPAC Name: N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• SMILES: Cn1ccnc1[C@@H](NC(=O)c1c(-n2cnnn2)sc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C20H19N7OS/c1-26-11-10-21-18(26)17(13-6-3-2-4-7-13)23-19(28)16-14-8-5-9-15(14)29-20(16)27-12-22-24-25-27/h2-4,6-7,10-12,17H,5,8-9H2,1H3,(H,23,28)/t17-/m0/s1
• InChIKey: ISHBLNSDSKRGNW-KRWDZBQOSA-N
• XLogP: 2.47
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.49
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The IUPAC name of N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 125432534) is N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

What is the SMILES notation for N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The canonical SMILES for N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is Cn1ccnc1[C@@H](NC(=O)c1c(-n2cnnn2)sc2c1CCC2)c1ccccc1.

What is the InChIKey of N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The InChIKey is ISHBLNSDSKRGNW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N7OS/c1-26-11-10-21-18(26)17(13-6-3-2-4-7-13)23-19(28)16-14-8-5-9-15(14)29-20(16)27-12-22-24-25-27/h2-4,6-7,10-12,17H,5,8-9H2,1H3,(H,23,28)/t17-/m0/s1.

What are the key properties of N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 405.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 125432534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).