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

C32H37ClN4O2S — CID 59766918

IUPAC3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(N(C)C)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1
InChIInChI=1S/C32H37ClN4O2S/c1-5-39-27-16-10-21(22-11-17-29(35-19-22)36(3)4)18-23(27)20-37(25-14-12-24(34-2)13-15-25)32(38)31-30(33)26-8-6-7-9-28(26)40-31/h6-11,16-19,24-25,34H,5,12-15,20H2,1-4H3
InChIKeyQWUBNHKHWNAVMZ-UHFFFAOYSA-N
MW577.19 g/mol
LogP7.25
Rot. Bonds9

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

3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 59766918) has the molecular formula C32H37ClN4O2S and a molecular weight of 577.19 g/mol. Its IUPAC name is 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID59766918
Molecular FormulaC32H37ClN4O2S
Molecular Weight577.19 g/mol
Exact Mass576.23
IUPAC Name3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(N(C)C)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1
InChIInChI=1S/C32H37ClN4O2S/c1-5-39-27-16-10-21(22-11-17-29(35-19-22)36(3)4)18-23(27)20-37(25-14-12-24(34-2)13-15-25)32(38)31-30(33)26-8-6-7-9-28(26)40-31/h6-11,16-19,24-25,34H,5,12-15,20H2,1-4H3
InChIKeyQWUBNHKHWNAVMZ-UHFFFAOYSA-N
XLogP7.25
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.19
LogP ≤ 57.25
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-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 59766918) is 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2ccc(N(C)C)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.
What is the InChIKey of 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QWUBNHKHWNAVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O2S/c1-5-39-27-16-10-21(22-11-17-29(35-19-22)36(3)4)18-23(27)20-37(25-14-12-24(34-2)13-15-25)32(38)31-30(33)26-8-6-7-9-28(26)40-31/h6-11,16-19,24-25,34H,5,12-15,20H2,1-4H3.
What are the key properties of 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 577.19 g/mol, XLogP of 7.25, 9 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-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59766918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).