(5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H38N4O2S2 — CID 156754787

About (5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156754787) has the molecular formula C29H38N4O2S2 and a molecular weight of 538.78 g/mol. Its IUPAC name is (5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 156754787
• Molecular Formula: C29H38N4O2S2
• Molecular Weight: 538.78 g/mol
• Exact Mass: 538.24
• IUPAC Name: (5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)CN(Cc1ccccc1)C(=S)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
• InChI: InChI=1S/C29H38N4O2S2/c1-18(2)16-33(17-20-6-4-3-5-7-20)29(36)31-22-12-13-24-23(14-22)25(27(35)30-15-19-8-9-19)28(37-24)32-26(34)21-10-11-21/h3-7,18-19,21-22H,8-17H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)/t22-/m0/s1
• InChIKey: MPLVFRMYJFQAPU-QFIPXVFZSA-N
• XLogP: 5.13
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.78
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 156754787) is (5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)CN(Cc1ccccc1)C(=S)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.

What is the InChIKey of (5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is MPLVFRMYJFQAPU-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H38N4O2S2/c1-18(2)16-33(17-20-6-4-3-5-7-20)29(36)31-22-12-13-24-23(14-22)25(27(35)30-15-19-8-9-19)28(37-24)32-26(34)21-10-11-21/h3-7,18-19,21-22H,8-17H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)/t22-/m0/s1.

What are the key properties of (5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 538.78 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156754787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).