[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid

C36H39ClF2N4O6S — CID 69165355

IUPAC[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid
SMILESCOc1ccc(-c2ccnc(N(C)C(=O)O)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(NCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H39ClF2N4O6S/c1-36(2,3)49-29(44)18-41-23-7-9-24(10-8-23)43(34(45)33-31(37)30-25(38)11-12-26(39)32(30)50-33)19-22-16-20(6-13-27(22)48-5)21-14-15-40-28(17-21)42(4)35(46)47/h6,11-17,23-24,41H,7-10,18-19H2,1-5H3,(H,46,47)
InChIKeyCESXKSDOTZETIN-UHFFFAOYSA-N
MW729.25 g/mol
LogP7.90
Rot. Bonds10

About [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid

[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid (PubChem CID 69165355) has the molecular formula C36H39ClF2N4O6S and a molecular weight of 729.25 g/mol. Its IUPAC name is [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid
PubChem CID69165355
Molecular FormulaC36H39ClF2N4O6S
Molecular Weight729.25 g/mol
Exact Mass728.22
IUPAC Name[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid
SMILESCOc1ccc(-c2ccnc(N(C)C(=O)O)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(NCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H39ClF2N4O6S/c1-36(2,3)49-29(44)18-41-23-7-9-24(10-8-23)43(34(45)33-31(37)30-25(38)11-12-26(39)32(30)50-33)19-22-16-20(6-13-27(22)48-5)21-14-15-40-28(17-21)42(4)35(46)47/h6,11-17,23-24,41H,7-10,18-19H2,1-5H3,(H,46,47)
InChIKeyCESXKSDOTZETIN-UHFFFAOYSA-N
XLogP7.90
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.25
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid?
The IUPAC name of [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid (CID 69165355) is [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid.
What is the SMILES notation for [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid?
The canonical SMILES for [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid is COc1ccc(-c2ccnc(N(C)C(=O)O)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(NCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid?
The InChIKey is CESXKSDOTZETIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClF2N4O6S/c1-36(2,3)49-29(44)18-41-23-7-9-24(10-8-23)43(34(45)33-31(37)30-25(38)11-12-26(39)32(30)50-33)19-22-16-20(6-13-27(22)48-5)21-14-15-40-28(17-21)42(4)35(46)47/h6,11-17,23-24,41H,7-10,18-19H2,1-5H3,(H,46,47).
What are the key properties of [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid?
[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid has a molecular weight of 729.25 g/mol, XLogP of 7.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]-methylcarbamic acid is sourced from PubChem (CID 69165355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).