tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate

C36H38ClN3O4S — CID 59683609

About tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 59683609) has the molecular formula C36H38ClN3O4S and a molecular weight of 644.24 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
• PubChem CID: 59683609
• Molecular Formula: C36H38ClN3O4S
• Molecular Weight: 644.24 g/mol
• Exact Mass: 643.23
• IUPAC Name: tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
• SMILES: [C-]#[N+]c1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(N(C)C(=O)OC(C)(C)C)CC3)c2)cc1
• InChI: InChI=1S/C36H38ClN3O4S/c1-36(2,3)44-35(42)39(5)27-16-18-28(19-17-27)40(34(41)33-32(37)29-9-7-8-10-31(29)45-33)22-25-21-24(13-20-30(25)43-6)23-11-14-26(38-4)15-12-23/h7-15,20-21,27-28H,16-19,22H2,1-3,5-6H3
• InChIKey: WHAMDSQIBGYCDN-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 63.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.24
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate (CID 59683609) is tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is [C-]#[N+]c1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(N(C)C(=O)OC(C)(C)C)CC3)c2)cc1.

What is the InChIKey of tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?

The InChIKey is WHAMDSQIBGYCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN3O4S/c1-36(2,3)44-35(42)39(5)27-16-18-28(19-17-27)40(34(41)33-32(37)29-9-7-8-10-31(29)45-33)22-25-21-24(13-20-30(25)43-6)23-11-14-26(38-4)15-12-23/h7-15,20-21,27-28H,16-19,22H2,1-3,5-6H3.

What are the key properties of tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?

tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 644.24 g/mol, XLogP of 9.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 59683609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).