3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine

C32H39ClN4O2S — CID 143669627

IUPAC3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine
SMILESCCOc1ccc(-c2ccc(N(C)C)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1.CN
InChIInChI=1S/C31H34ClN3O2S.CH5N/c1-4-37-26-16-14-21(22-15-17-28(33-19-22)34(2)3)18-23(26)20-35(24-10-6-5-7-11-24)31(36)30-29(32)25-12-8-9-13-27(25)38-30;1-2/h8-9,12-19,24H,4-7,10-11,20H2,1-3H3;2H2,1H3
InChIKeyUQOKYXPYBBEIPP-UHFFFAOYSA-N
MW579.21 g/mol
LogP7.63
Rot. Bonds8

About 3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine

3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine (PubChem CID 143669627) has the molecular formula C32H39ClN4O2S and a molecular weight of 579.21 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine.

Molecular Properties

Compound Name3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine
PubChem CID143669627
Molecular FormulaC32H39ClN4O2S
Molecular Weight579.21 g/mol
Exact Mass578.25
IUPAC Name3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine
SMILESCCOc1ccc(-c2ccc(N(C)C)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1.CN
InChIInChI=1S/C31H34ClN3O2S.CH5N/c1-4-37-26-16-14-21(22-15-17-28(33-19-22)34(2)3)18-23(26)20-35(24-10-6-5-7-11-24)31(36)30-29(32)25-12-8-9-13-27(25)38-30;1-2/h8-9,12-19,24H,4-7,10-11,20H2,1-3H3;2H2,1H3
InChIKeyUQOKYXPYBBEIPP-UHFFFAOYSA-N
XLogP7.63
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.21
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine?
The IUPAC name of 3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine (CID 143669627) is 3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine.
What is the SMILES notation for 3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine?
The canonical SMILES for 3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine is CCOc1ccc(-c2ccc(N(C)C)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1.CN.
What is the InChIKey of 3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine?
The InChIKey is UQOKYXPYBBEIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O2S.CH5N/c1-4-37-26-16-14-21(22-15-17-28(33-19-22)34(2)3)18-23(26)20-35(24-10-6-5-7-11-24)31(36)30-29(32)25-12-8-9-13-27(25)38-30;1-2/h8-9,12-19,24H,4-7,10-11,20H2,1-3H3;2H2,1H3.
What are the key properties of 3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine?
3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine has a molecular weight of 579.21 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclohexyl-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-1-benzothiophene-2-carboxamide;methanamine is sourced from PubChem (CID 143669627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).