(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[2-(2,2-diethoxyethylamino)-2-sulfanylideneethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H37N3O4S2 — CID 167581869

About (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[2-(2,2-diethoxyethylamino)-2-sulfanylideneethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[2-(2,2-diethoxyethylamino)-2-sulfanylideneethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167581869) has the molecular formula C25H37N3O4S2 and a molecular weight of 507.72 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[2-(2,2-diethoxyethylamino)-2-sulfanylideneethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[2-(2,2-diethoxyethylamino)-2-sulfanylideneethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 167581869
• Molecular Formula: C25H37N3O4S2
• Molecular Weight: 507.72 g/mol
• Exact Mass: 507.22
• IUPAC Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[2-(2,2-diethoxyethylamino)-2-sulfanylideneethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCOC(CNC(=S)C[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1)OCC
• InChI: InChI=1S/C25H37N3O4S2/c1-3-31-21(32-4-2)14-26-20(33)12-16-7-10-19-18(11-16)22(24(30)27-13-15-5-6-15)25(34-19)28-23(29)17-8-9-17/h15-17,21H,3-14H2,1-2H3,(H,26,33)(H,27,30)(H,28,29)/t16-/m0/s1
• InChIKey: KNTIJNNZVPAADU-INIZCTEOSA-N
• XLogP: 4.05
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.72
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[2-(2,2-diethoxyethylamino)-2-sulfanylideneethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167581869) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[2-(2,2-diethoxyethylamino)-2-sulfanylideneethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[2-(2,2-diethoxyethylamino)-2-sulfanylideneethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOC(CNC(=S)C[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1)OCC.

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

The InChIKey is KNTIJNNZVPAADU-INIZCTEOSA-N. The full InChI is InChI=1S/C25H37N3O4S2/c1-3-31-21(32-4-2)14-26-20(33)12-16-7-10-19-18(11-16)22(24(30)27-13-15-5-6-15)25(34-19)28-23(29)17-8-9-17/h15-17,21H,3-14H2,1-2H3,(H,26,33)(H,27,30)(H,28,29)/t16-/m0/s1.

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

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[2-(2,2-diethoxyethylamino)-2-sulfanylideneethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 507.72 g/mol, XLogP of 4.05, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[2-(2,2-diethoxyethylamino)-2-sulfanylideneethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167581869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).