[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid

C30H30ClFN4O4S — CID 69165334

IUPAC[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid
SMILESCOc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2cccc(F)c2c1Cl)C1CCC(CNC(=O)O)CC1
InChIInChI=1S/C30H30ClFN4O4S/c1-40-23-11-7-18(19-8-12-25(33)34-15-19)13-20(23)16-36(21-9-5-17(6-10-21)14-35-30(38)39)29(37)28-27(31)26-22(32)3-2-4-24(26)41-28/h2-4,7-8,11-13,15,17,21,35H,5-6,9-10,14,16H2,1H3,(H2,33,34)(H,38,39)
InChIKeySFEWVPCCLOJSNR-UHFFFAOYSA-N
MW597.11 g/mol
LogP6.82
Rot. Bonds8

About [4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid

[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid (PubChem CID 69165334) has the molecular formula C30H30ClFN4O4S and a molecular weight of 597.11 g/mol. Its IUPAC name is [4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid
PubChem CID69165334
Molecular FormulaC30H30ClFN4O4S
Molecular Weight597.11 g/mol
Exact Mass596.17
IUPAC Name[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid
SMILESCOc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2cccc(F)c2c1Cl)C1CCC(CNC(=O)O)CC1
InChIInChI=1S/C30H30ClFN4O4S/c1-40-23-11-7-18(19-8-12-25(33)34-15-19)13-20(23)16-36(21-9-5-17(6-10-21)14-35-30(38)39)29(37)28-27(31)26-22(32)3-2-4-24(26)41-28/h2-4,7-8,11-13,15,17,21,35H,5-6,9-10,14,16H2,1H3,(H2,33,34)(H,38,39)
InChIKeySFEWVPCCLOJSNR-UHFFFAOYSA-N
XLogP6.82
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.11
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid (CID 69165334) is [4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid is COc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2cccc(F)c2c1Cl)C1CCC(CNC(=O)O)CC1.
What is the InChIKey of [4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid?
The InChIKey is SFEWVPCCLOJSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O4S/c1-40-23-11-7-18(19-8-12-25(33)34-15-19)13-20(23)16-36(21-9-5-17(6-10-21)14-35-30(38)39)29(37)28-27(31)26-22(32)3-2-4-24(26)41-28/h2-4,7-8,11-13,15,17,21,35H,5-6,9-10,14,16H2,1H3,(H2,33,34)(H,38,39).
What are the key properties of [4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid?
[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid has a molecular weight of 597.11 g/mol, XLogP of 6.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 69165334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).