3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C31H35ClN4O2S — CID 59766905

IUPAC3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(N(C)C)nc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C31H35ClN4O2S/c1-33-23-11-13-24(14-12-23)36(31(37)30-29(32)25-7-5-6-8-27(25)39-30)19-22-17-20(9-15-26(22)38-4)21-10-16-28(34-18-21)35(2)3/h5-10,15-18,23-24,33H,11-14,19H2,1-4H3
InChIKeyJFWTYTKZVATKSF-UHFFFAOYSA-N
MW563.17 g/mol
LogP6.86
Rot. Bonds8

About 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 59766905) has the molecular formula C31H35ClN4O2S and a molecular weight of 563.17 g/mol. Its IUPAC name is 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID59766905
Molecular FormulaC31H35ClN4O2S
Molecular Weight563.17 g/mol
Exact Mass562.22
IUPAC Name3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(N(C)C)nc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C31H35ClN4O2S/c1-33-23-11-13-24(14-12-23)36(31(37)30-29(32)25-7-5-6-8-27(25)39-30)19-22-17-20(9-15-26(22)38-4)21-10-16-28(34-18-21)35(2)3/h5-10,15-18,23-24,33H,11-14,19H2,1-4H3
InChIKeyJFWTYTKZVATKSF-UHFFFAOYSA-N
XLogP6.86
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.17
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 59766905) is 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(N(C)C)nc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JFWTYTKZVATKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O2S/c1-33-23-11-13-24(14-12-23)36(31(37)30-29(32)25-7-5-6-8-27(25)39-30)19-22-17-20(9-15-26(22)38-4)21-10-16-28(34-18-21)35(2)3/h5-10,15-18,23-24,33H,11-14,19H2,1-4H3.
What are the key properties of 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 563.17 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59766905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).