3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C26H22ClF2N3OS — CID 142391860

IUPAC3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2c(F)ccc(F)c2c1Cl)N(Cc1cccc(-c2ncccn2)c1)C1CCCCC1
InChIInChI=1S/C26H22ClF2N3OS/c27-22-21-19(28)10-11-20(29)23(21)34-24(22)26(33)32(18-8-2-1-3-9-18)15-16-6-4-7-17(14-16)25-30-12-5-13-31-25/h4-7,10-14,18H,1-3,8-9,15H2
InChIKeyBXXCPEHIIBIOFN-UHFFFAOYSA-N
MW498.00 g/mol
LogP7.26
Rot. Bonds5

About 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 142391860) has the molecular formula C26H22ClF2N3OS and a molecular weight of 498.00 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID142391860
Molecular FormulaC26H22ClF2N3OS
Molecular Weight498.00 g/mol
Exact Mass497.11
IUPAC Name3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2c(F)ccc(F)c2c1Cl)N(Cc1cccc(-c2ncccn2)c1)C1CCCCC1
InChIInChI=1S/C26H22ClF2N3OS/c27-22-21-19(28)10-11-20(29)23(21)34-24(22)26(33)32(18-8-2-1-3-9-18)15-16-6-4-7-17(14-16)25-30-12-5-13-31-25/h4-7,10-14,18H,1-3,8-9,15H2
InChIKeyBXXCPEHIIBIOFN-UHFFFAOYSA-N
XLogP7.26
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 142391875
3-chloro-N-cyclohexyl-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 143520327
3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 71097419
4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
CID 143669592
3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 71097545
3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(4-methylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide;N-[1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine;ethane;formaldehyde
CID 143669691
3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide
CID 89271568
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233550
methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate
CID 143670421
N-cyclohexyl-N-[(3-pyrimidin-2-ylphenyl)methyl]formamide
CID 142391900
3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 102285082
N-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 154571647

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 142391860) is 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is O=C(c1sc2c(F)ccc(F)c2c1Cl)N(Cc1cccc(-c2ncccn2)c1)C1CCCCC1.
What is the InChIKey of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BXXCPEHIIBIOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N3OS/c27-22-21-19(28)10-11-20(29)23(21)34-24(22)26(33)32(18-8-2-1-3-9-18)15-16-6-4-7-17(14-16)25-30-12-5-13-31-25/h4-7,10-14,18H,1-3,8-9,15H2.
What are the key properties of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 498.00 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 142391860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).