(5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen

C28H35N3O2S3 — CID 167637630

About (5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen

(5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen (PubChem CID 167637630) has the molecular formula C28H35N3O2S3 and a molecular weight of 541.81 g/mol. Its IUPAC name is (5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
• PubChem CID: 167637630
• Molecular Formula: C28H35N3O2S3
• Molecular Weight: 541.81 g/mol
• Exact Mass: 541.19
• IUPAC Name: (5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
• SMILES: CSc1cccc(CC(=S)C[C@H]2CCc3sc(NC(=O)C4CC45CC5)c(C(=O)NCC4CC4)c3C2)n1.[H][H]
• InChI: InChI=1S/C28H33N3O2S3.H2/c1-35-23-4-2-3-18(30-23)13-19(34)11-17-7-8-22-20(12-17)24(26(33)29-15-16-5-6-16)27(36-22)31-25(32)21-14-28(21)9-10-28;/h2-4,16-17,21H,5-15H2,1H3,(H,29,33)(H,31,32);1H/t17-,21?;/m1./s1
• InChIKey: ORVZHBVIRYCVFR-MLBZQGEYSA-N
• XLogP: 6.10
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.81
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen?

The IUPAC name of (5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen (CID 167637630) is (5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen.

What is the SMILES notation for (5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen?

The canonical SMILES for (5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen is CSc1cccc(CC(=S)C[C@H]2CCc3sc(NC(=O)C4CC45CC5)c(C(=O)NCC4CC4)c3C2)n1.[H][H].

What is the InChIKey of (5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen?

The InChIKey is ORVZHBVIRYCVFR-MLBZQGEYSA-N. The full InChI is InChI=1S/C28H33N3O2S3.H2/c1-35-23-4-2-3-18(30-23)13-19(34)11-17-7-8-22-20(12-17)24(26(33)29-15-16-5-6-16)27(36-22)31-25(32)21-14-28(21)9-10-28;/h2-4,16-17,21H,5-15H2,1H3,(H,29,33)(H,31,32);1H/t17-,21?;/m1./s1.

What are the key properties of (5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen?

(5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen has a molecular weight of 541.81 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(cyclopropylmethyl)-5-[3-(6-methylsulfanyl-2-pyridinyl)-2-sulfanylidenepropyl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 167637630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).