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

C33H35ClF2N4O4S — CID 59683548

IUPACtert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2cncnc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H35ClF2N4O4S/c1-33(2,3)44-32(42)39(4)22-7-9-23(10-8-22)40(31(41)30-28(34)27-24(35)11-12-25(36)29(27)45-30)17-20-14-19(6-13-26(20)43-5)21-15-37-18-38-16-21/h6,11-16,18,22-23H,7-10,17H2,1-5H3
InChIKeyKTPSBRKPZCMYMA-UHFFFAOYSA-N
MW657.18 g/mol
LogP8.12
Rot. Bonds7

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

tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 59683548) has the molecular formula C33H35ClF2N4O4S and a molecular weight of 657.18 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID59683548
Molecular FormulaC33H35ClF2N4O4S
Molecular Weight657.18 g/mol
Exact Mass656.20
IUPAC Nametert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2cncnc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H35ClF2N4O4S/c1-33(2,3)44-32(42)39(4)22-7-9-23(10-8-22)40(31(41)30-28(34)27-24(35)11-12-25(36)29(27)45-30)17-20-14-19(6-13-26(20)43-5)21-15-37-18-38-16-21/h6,11-16,18,22-23H,7-10,17H2,1-5H3
InChIKeyKTPSBRKPZCMYMA-UHFFFAOYSA-N
XLogP8.12
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.18
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]amino]cyclohexyl]-N-methylcarbamate with MolForge

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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-pyrimidin-5-ylphenyl)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-pyrimidin-5-ylphenyl)methyl]amino]cyclohexyl]-N-methylcarbamate (CID 59683548) is tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyrimidin-5-ylphenyl)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-pyrimidin-5-ylphenyl)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-pyrimidin-5-ylphenyl)methyl]amino]cyclohexyl]-N-methylcarbamate is COc1ccc(-c2cncnc2)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-pyrimidin-5-ylphenyl)methyl]amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is KTPSBRKPZCMYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF2N4O4S/c1-33(2,3)44-32(42)39(4)22-7-9-23(10-8-22)40(31(41)30-28(34)27-24(35)11-12-25(36)29(27)45-30)17-20-14-19(6-13-26(20)43-5)21-15-37-18-38-16-21/h6,11-16,18,22-23H,7-10,17H2,1-5H3.
What are the key properties of tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]amino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 657.18 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-pyrimidin-5-ylphenyl)methyl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 59683548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).