[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate

C31H30ClF2N3O4S — CID 69166309

IUPAC[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate
SMILESCOc1ccc(-c2ccc(C)nc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(COC(N)=O)CC1
InChIInChI=1S/C31H30ClF2N3O4S/c1-17-3-6-20(14-36-17)19-7-12-25(40-2)21(13-19)15-37(22-8-4-18(5-9-22)16-41-31(35)39)30(38)29-27(32)26-23(33)10-11-24(34)28(26)42-29/h3,6-7,10-14,18,22H,4-5,8-9,15-16H2,1-2H3,(H2,35,39)
InChIKeyZCBPUAJNYOYFMU-UHFFFAOYSA-N
MW614.11 g/mol
LogP7.51
Rot. Bonds8

About [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate

[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate (PubChem CID 69166309) has the molecular formula C31H30ClF2N3O4S and a molecular weight of 614.11 g/mol. Its IUPAC name is [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate.

Molecular Properties

Compound Name[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate
PubChem CID69166309
Molecular FormulaC31H30ClF2N3O4S
Molecular Weight614.11 g/mol
Exact Mass613.16
IUPAC Name[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate
SMILESCOc1ccc(-c2ccc(C)nc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(COC(N)=O)CC1
InChIInChI=1S/C31H30ClF2N3O4S/c1-17-3-6-20(14-36-17)19-7-12-25(40-2)21(13-19)15-37(22-8-4-18(5-9-22)16-41-31(35)39)30(38)29-27(32)26-23(33)10-11-24(34)28(26)42-29/h3,6-7,10-14,18,22H,4-5,8-9,15-16H2,1-2H3,(H2,35,39)
InChIKeyZCBPUAJNYOYFMU-UHFFFAOYSA-N
XLogP7.51
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.11
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate?
The IUPAC name of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate (CID 69166309) is [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate.
What is the SMILES notation for [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate?
The canonical SMILES for [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate is COc1ccc(-c2ccc(C)nc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(COC(N)=O)CC1.
What is the InChIKey of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate?
The InChIKey is ZCBPUAJNYOYFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N3O4S/c1-17-3-6-20(14-36-17)19-7-12-25(40-2)21(13-19)15-37(22-8-4-18(5-9-22)16-41-31(35)39)30(38)29-27(32)26-23(33)10-11-24(34)28(26)42-29/h3,6-7,10-14,18,22H,4-5,8-9,15-16H2,1-2H3,(H2,35,39).
What are the key properties of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate?
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate has a molecular weight of 614.11 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate is sourced from PubChem (CID 69166309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).