3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide

C28H26Cl2F2N2O2S2 — CID 98389190

IUPAC3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC1(C)C[C@@H](NC(=O)c2sc3cc(F)ccc3c2Cl)C[C@](C)(CNC(=O)c2sc3cc(F)ccc3c2Cl)C1
InChIInChI=1S/C28H26Cl2F2N2O2S2/c1-27(2)10-16(34-26(36)24-22(30)18-7-5-15(32)9-20(18)38-24)11-28(3,12-27)13-33-25(35)23-21(29)17-6-4-14(31)8-19(17)37-23/h4-9,16H,10-13H2,1-3H3,(H,33,35)(H,34,36)/t16-,28+/m1/s1
InChIKeyPKWASZLIXQWZPD-HJWYETAXSA-N
MW595.56 g/mol
LogP8.45
Rot. Bonds5

About 3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide

3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 98389190) has the molecular formula C28H26Cl2F2N2O2S2 and a molecular weight of 595.56 g/mol. Its IUPAC name is 3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID98389190
Molecular FormulaC28H26Cl2F2N2O2S2
Molecular Weight595.56 g/mol
Exact Mass594.08
IUPAC Name3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC1(C)C[C@@H](NC(=O)c2sc3cc(F)ccc3c2Cl)C[C@](C)(CNC(=O)c2sc3cc(F)ccc3c2Cl)C1
InChIInChI=1S/C28H26Cl2F2N2O2S2/c1-27(2)10-16(34-26(36)24-22(30)18-7-5-15(32)9-20(18)38-24)11-28(3,12-27)13-33-25(35)23-21(29)17-6-4-14(31)8-19(17)37-23/h4-9,16H,10-13H2,1-3H3,(H,33,35)(H,34,36)/t16-,28+/m1/s1
InChIKeyPKWASZLIXQWZPD-HJWYETAXSA-N
XLogP8.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.56
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[[5-[(2,4-difluorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-2,4-difluorobenzamide
CID 4142011
3-chloro-6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
CID 46419737
3-fluoro-N-[[(1R,5S)-5-[(3-fluorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide
CID 7427818
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
2,6-dichloro-N-[[5-[(2,6-dichlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide
CID 4676998
2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide
CID 40738067
[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium
CID 8533352
3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 66170210
3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 18157083
3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55629184
3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 66108609

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 98389190) is 3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide is CC1(C)C[C@@H](NC(=O)c2sc3cc(F)ccc3c2Cl)C[C@](C)(CNC(=O)c2sc3cc(F)ccc3c2Cl)C1.
What is the InChIKey of 3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is PKWASZLIXQWZPD-HJWYETAXSA-N. The full InChI is InChI=1S/C28H26Cl2F2N2O2S2/c1-27(2)10-16(34-26(36)24-22(30)18-7-5-15(32)9-20(18)38-24)11-28(3,12-27)13-33-25(35)23-21(29)17-6-4-14(31)8-19(17)37-23/h4-9,16H,10-13H2,1-3H3,(H,33,35)(H,34,36)/t16-,28+/m1/s1.
What are the key properties of 3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 595.56 g/mol, XLogP of 8.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(1R,5R)-5-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 98389190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).