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

C31H35ClN4O2S — CID 71072218

IUPACN-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(N(C)C)CC1
InChIInChI=1S/C31H35ClN4O2S/c1-4-38-26-15-9-20(21-10-16-28(33)34-18-21)17-22(26)19-36(24-13-11-23(12-14-24)35(2)3)31(37)30-29(32)25-7-5-6-8-27(25)39-30/h5-10,15-18,23-24H,4,11-14,19H2,1-3H3,(H2,33,34)
InChIKeyBRHFQJTVBJWPTE-UHFFFAOYSA-N
MW563.17 g/mol
LogP7.11
Rot. Bonds8

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

N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 71072218) has the molecular formula C31H35ClN4O2S and a molecular weight of 563.17 g/mol. Its IUPAC name is N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID71072218
Molecular FormulaC31H35ClN4O2S
Molecular Weight563.17 g/mol
Exact Mass562.22
IUPAC NameN-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(N(C)C)CC1
InChIInChI=1S/C31H35ClN4O2S/c1-4-38-26-15-9-20(21-10-16-28(33)34-18-21)17-22(26)19-36(24-13-11-23(12-14-24)35(2)3)31(37)30-29(32)25-7-5-6-8-27(25)39-30/h5-10,15-18,23-24H,4,11-14,19H2,1-3H3,(H2,33,34)
InChIKeyBRHFQJTVBJWPTE-UHFFFAOYSA-N
XLogP7.11
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.17
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 71072218) is N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(N(C)C)CC1.
What is the InChIKey of N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BRHFQJTVBJWPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O2S/c1-4-38-26-15-9-20(21-10-16-28(33)34-18-21)17-22(26)19-36(24-13-11-23(12-14-24)35(2)3)31(37)30-29(32)25-7-5-6-8-27(25)39-30/h5-10,15-18,23-24H,4,11-14,19H2,1-3H3,(H2,33,34).
What are the key properties of N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 563.17 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71072218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).