ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate

C28H35N5O4S — CID 146278453

About ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate

ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate (PubChem CID 146278453) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate
• PubChem CID: 146278453
• Molecular Formula: C28H35N5O4S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.24
• IUPAC Name: ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate
• SMILES: CCOC(=O)N/C(=N\C1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1)Nc1ccc(C)cc1
• InChI: InChI=1S/C28H35N5O4S/c1-3-37-28(36)33-27(30-19-10-4-16(2)5-11-19)31-20-12-13-22-21(14-20)23(25(35)29-15-17-6-7-17)26(38-22)32-24(34)18-8-9-18/h4-5,10-11,17-18,20H,3,6-9,12-15H2,1-2H3,(H,29,35)(H,32,34)(H2,30,31,33,36)
• InChIKey: AZWPHWQEHCEIHX-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 120.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate?

The IUPAC name of ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate (CID 146278453) is ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate.

What is the SMILES notation for ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate?

The canonical SMILES for ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate is CCOC(=O)N/C(=N\C1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1)Nc1ccc(C)cc1.

What is the InChIKey of ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate?

The InChIKey is AZWPHWQEHCEIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-3-37-28(36)33-27(30-19-10-4-16(2)5-11-19)31-20-12-13-22-21(14-20)23(25(35)29-15-17-6-7-17)26(38-22)32-24(34)18-8-9-18/h4-5,10-11,17-18,20H,3,6-9,12-15H2,1-2H3,(H,29,35)(H,32,34)(H2,30,31,33,36).

What are the key properties of ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate?

ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate has a molecular weight of 537.69 g/mol, XLogP of 4.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate is sourced from PubChem (CID 146278453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).