(5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H31FN6O3S2 — CID 156696239

About (5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156696239) has the molecular formula C24H31FN6O3S2 and a molecular weight of 534.68 g/mol. Its IUPAC name is (5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 156696239
• Molecular Formula: C24H31FN6O3S2
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.19
• IUPAC Name: (5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCOc1cc(NC(=S)N[C@H]2CCc3sc(NC(=O)[C@H]4C[C@@H]4F)c(C(=O)NCC4CC4)c3C2)n(C)n1
• InChI: InChI=1S/C24H31FN6O3S2/c1-3-34-19-10-18(31(2)30-19)28-24(35)27-13-6-7-17-15(8-13)20(22(33)26-11-12-4-5-12)23(36-17)29-21(32)14-9-16(14)25/h10,12-14,16H,3-9,11H2,1-2H3,(H,26,33)(H,29,32)(H2,27,28,35)/t13-,14-,16-/m0/s1
• InChIKey: LHWKMAQPCIFDGG-DZKIICNBSA-N
• XLogP: 3.16
• TPSA: 109.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 156696239) is (5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1cc(NC(=S)N[C@H]2CCc3sc(NC(=O)[C@H]4C[C@@H]4F)c(C(=O)NCC4CC4)c3C2)n(C)n1.

What is the InChIKey of (5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is LHWKMAQPCIFDGG-DZKIICNBSA-N. The full InChI is InChI=1S/C24H31FN6O3S2/c1-3-34-19-10-18(31(2)30-19)28-24(35)27-13-6-7-17-15(8-13)20(22(33)26-11-12-4-5-12)23(36-17)29-21(32)14-9-16(14)25/h10,12-14,16H,3-9,11H2,1-2H3,(H,26,33)(H,29,32)(H2,27,28,35)/t13-,14-,16-/m0/s1.

What are the key properties of (5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156696239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).