(5S)-5-[aminocarbamothioyl-(2-methoxy-4-pyridinyl)amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H30N6O3S2 — CID 175151455

About (5S)-5-[aminocarbamothioyl-(2-methoxy-4-pyridinyl)amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-5-[aminocarbamothioyl-(2-methoxy-4-pyridinyl)amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 175151455) has the molecular formula C24H30N6O3S2 and a molecular weight of 514.68 g/mol. Its IUPAC name is (5S)-5-[aminocarbamothioyl-(2-methoxy-4-pyridinyl)amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-[aminocarbamothioyl-(2-methoxy-4-pyridinyl)amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 175151455
• Molecular Formula: C24H30N6O3S2
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.18
• IUPAC Name: (5S)-5-[aminocarbamothioyl-(2-methoxy-4-pyridinyl)amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cc(N(C(=S)NN)[C@H]2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)ccn1
• InChI: InChI=1S/C24H30N6O3S2/c1-33-19-11-16(8-9-26-19)30(24(34)29-25)15-6-7-18-17(10-15)20(22(32)27-12-13-2-3-13)23(35-18)28-21(31)14-4-5-14/h8-9,11,13-15H,2-7,10,12,25H2,1H3,(H,27,32)(H,28,31)(H,29,34)/t15-/m0/s1
• InChIKey: YRMHRSAMEJIJOO-HNNXBMFYSA-N
• XLogP: 2.75
• TPSA: 121.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[aminocarbamothioyl-(2-methoxy-4-pyridinyl)amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 175151455) is (5S)-5-[aminocarbamothioyl-(2-methoxy-4-pyridinyl)amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (5S)-5-[aminocarbamothioyl-(2-methoxy-4-pyridinyl)amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(N(C(=S)NN)[C@H]2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)ccn1.

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

The InChIKey is YRMHRSAMEJIJOO-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H30N6O3S2/c1-33-19-11-16(8-9-26-19)30(24(34)29-25)15-6-7-18-17(10-15)20(22(32)27-12-13-2-3-13)23(35-18)28-21(31)14-4-5-14/h8-9,11,13-15H,2-7,10,12,25H2,1H3,(H,27,32)(H,28,31)(H,29,34)/t15-/m0/s1.

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

(5S)-5-[aminocarbamothioyl-(2-methoxy-4-pyridinyl)amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 514.68 g/mol, XLogP of 2.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[aminocarbamothioyl-(2-methoxy-4-pyridinyl)amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 175151455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).