tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate

C37H42ClF2N3O6S2 — CID 91275274

About tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 91275274) has the molecular formula C37H42ClF2N3O6S2 and a molecular weight of 762.34 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
• PubChem CID: 91275274
• Molecular Formula: C37H42ClF2N3O6S2
• Molecular Weight: 762.34 g/mol
• Exact Mass: 761.22
• IUPAC Name: tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
• SMILES: COc1ccc(-c2ccc(NCS(C)(=O)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C37H42ClF2N3O6S2/c1-37(2,3)49-36(45)42(4)26-12-14-27(15-13-26)43(35(44)34-32(38)31-28(39)16-17-29(40)33(31)50-34)20-24-19-23(9-18-30(24)48-5)22-7-10-25(11-8-22)41-21-51(6,46)47/h7-11,16-19,26-27,41H,12-15,20-21H2,1-6H3
• InChIKey: XDXMTSZCXQDQPV-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.34
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate (CID 91275274) is tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is COc1ccc(-c2ccc(NCS(C)(=O)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?

The InChIKey is XDXMTSZCXQDQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClF2N3O6S2/c1-37(2,3)49-36(45)42(4)26-12-14-27(15-13-26)43(35(44)34-32(38)31-28(39)16-17-29(40)33(31)50-34)20-24-19-23(9-18-30(24)48-5)22-7-10-25(11-8-22)41-21-51(6,46)47/h7-11,16-19,26-27,41H,12-15,20-21H2,1-6H3.

What are the key properties of tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?

tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 762.34 g/mol, XLogP of 8.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 91275274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).