3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C28H27ClFN3OS — CID 71456833

IUPAC3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cc(F)ccc3c2Cl)CC1
InChIInChI=1S/C28H27ClFN3OS/c1-31-22-6-8-23(9-7-22)33(17-18-3-2-4-20(15-18)19-11-13-32-14-12-19)28(34)27-26(29)24-10-5-21(30)16-25(24)35-27/h2-5,10-16,22-23,31H,6-9,17H2,1H3
InChIKeyTUNKKTFGWJKZQN-UHFFFAOYSA-N
MW508.06 g/mol
LogP6.93
Rot. Bonds6

About 3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 71456833) has the molecular formula C28H27ClFN3OS and a molecular weight of 508.06 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID71456833
Molecular FormulaC28H27ClFN3OS
Molecular Weight508.06 g/mol
Exact Mass507.15
IUPAC Name3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cc(F)ccc3c2Cl)CC1
InChIInChI=1S/C28H27ClFN3OS/c1-31-22-6-8-23(9-7-22)33(17-18-3-2-4-20(15-18)19-11-13-32-14-12-19)28(34)27-26(29)24-10-5-21(30)16-25(24)35-27/h2-5,10-16,22-23,31H,6-9,17H2,1H3
InChIKeyTUNKKTFGWJKZQN-UHFFFAOYSA-N
XLogP6.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

Sag1.3
CID 5284330
3-chloro-N-pyridin-4-yl-1-benzothiophene-2-carboxamide
CID 1080677
3-Chloro-4,7-Difluoro-N-[trans-4-(Methylamino)cyclohexyl]-N-[3-(Pyridin-4-Yl)benzyl]-1-Benzothiophene-2-Carboxamide
CID 44195701
Benzo[b]thiophen-3-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606339
3-chloro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 673385
3-chloro-6-methyl-N-(3-pyridinyl)-1-benzothiophene-2-carboxamide
CID 841647
4-(5-{[(2-Chloropyridin-4-Yl)methyl]carbamoyl}thiophen-2-Yl)-1-Benzothiophene-2-Carboxamide
CID 71664582
3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 832043
3-chloro-N-[4-methyl-2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 18376940
Benzo[b]thiophen-2-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606337
3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 44631885
3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 71451507

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 71456833) is 3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cc(F)ccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is TUNKKTFGWJKZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3OS/c1-31-22-6-8-23(9-7-22)33(17-18-3-2-4-20(15-18)19-11-13-32-14-12-19)28(34)27-26(29)24-10-5-21(30)16-25(24)35-27/h2-5,10-16,22-23,31H,6-9,17H2,1H3.
What are the key properties of 3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 508.06 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71456833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).