(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H34N6O2S2 — CID 146278979

About (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146278979) has the molecular formula C25H34N6O2S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 146278979
• Molecular Formula: C25H34N6O2S2
• Molecular Weight: 514.72 g/mol
• Exact Mass: 514.22
• IUPAC Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)c1cc(NC(=S)N[C@H]2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)n(C)n1
• InChI: InChI=1S/C25H34N6O2S2/c1-13(2)18-11-20(31(3)30-18)28-25(34)27-16-8-9-19-17(10-16)21(23(33)26-12-14-4-5-14)24(35-19)29-22(32)15-6-7-15/h11,13-16H,4-10,12H2,1-3H3,(H,26,33)(H,29,32)(H2,27,28,34)/t16-/m0/s1
• InChIKey: FNVMLNQICTXMBI-INIZCTEOSA-N
• XLogP: 3.94
• TPSA: 100.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.72
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146278979) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)c1cc(NC(=S)N[C@H]2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)n(C)n1.

What is the InChIKey of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is FNVMLNQICTXMBI-INIZCTEOSA-N. The full InChI is InChI=1S/C25H34N6O2S2/c1-13(2)18-11-20(31(3)30-18)28-25(34)27-16-8-9-19-17(10-16)21(23(33)26-12-14-4-5-14)24(35-19)29-22(32)15-6-7-15/h11,13-16H,4-10,12H2,1-3H3,(H,26,33)(H,29,32)(H2,27,28,34)/t16-/m0/s1.

What are the key properties of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 514.72 g/mol, XLogP of 3.94, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146278979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).