3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide

C26H24Cl2N2O4S2 — CID 2377769

IUPAC3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3sc4cc(OC)ccc4c3Cl)sc2c1
InChIInChI=1S/C26H24Cl2N2O4S2/c1-33-13-7-9-15-19(11-13)35-23(21(15)27)25(31)29-17-5-3-4-6-18(17)30-26(32)24-22(28)16-10-8-14(34-2)12-20(16)36-24/h7-12,17-18H,3-6H2,1-2H3,(H,29,31)(H,30,32)/t17-,18-/m1/s1
InChIKeyQMNAIJBJVNOSJP-QZTJIDSGSA-N
MW563.53 g/mol
LogP6.91
Rot. Bonds6

About 3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide

3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 2377769) has the molecular formula C26H24Cl2N2O4S2 and a molecular weight of 563.53 g/mol. Its IUPAC name is 3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID2377769
Molecular FormulaC26H24Cl2N2O4S2
Molecular Weight563.53 g/mol
Exact Mass562.06
IUPAC Name3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3sc4cc(OC)ccc4c3Cl)sc2c1
InChIInChI=1S/C26H24Cl2N2O4S2/c1-33-13-7-9-15-19(11-13)35-23(21(15)27)25(31)29-17-5-3-4-6-18(17)30-26(32)24-22(28)16-10-8-14(34-2)12-20(16)36-24/h7-12,17-18H,3-6H2,1-2H3,(H,29,31)(H,30,32)/t17-,18-/m1/s1
InChIKeyQMNAIJBJVNOSJP-QZTJIDSGSA-N
XLogP6.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-chloro-N-cyclohexyl-6-methoxy-1-benzothiophene-2-carboxamide
CID 675724
3,6-dichloro-N-[(1R,2R)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide
CID 2402804
[2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 23852646
3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide
CID 11913955
3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4514085
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 23848283
3-chloro-N-(3-chloro-2-methylphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 1013923
[2-(cyclopropylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 23987979
3-chloro-6-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 34315616
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
N-(3-acetamidophenyl)-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 2225268
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide (CID 2377769) is 3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3sc4cc(OC)ccc4c3Cl)sc2c1.
What is the InChIKey of 3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is QMNAIJBJVNOSJP-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4S2/c1-33-13-7-9-15-19(11-13)35-23(21(15)27)25(31)29-17-5-3-4-6-18(17)30-26(32)24-22(28)16-10-8-14(34-2)12-20(16)36-24/h7-12,17-18H,3-6H2,1-2H3,(H,29,31)(H,30,32)/t17-,18-/m1/s1.
What are the key properties of 3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide?
3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 563.53 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2377769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).