N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C33H35IN2O3S — CID 71088800

IUPACN-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(C(C)=O)cc2)cc1CN(C(=O)c1sc2ccccc2c1I)C1CCC(NC)CC1
InChIInChI=1S/C33H35IN2O3S/c1-4-39-29-18-13-24(23-11-9-22(10-12-23)21(2)37)19-25(29)20-36(27-16-14-26(35-3)15-17-27)33(38)32-31(34)28-7-5-6-8-30(28)40-32/h5-13,18-19,26-27,35H,4,14-17,20H2,1-3H3
InChIKeyWUQYYTCHQXQNAK-UHFFFAOYSA-N
MW666.63 g/mol
LogP7.95
Rot. Bonds9

About N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 71088800) has the molecular formula C33H35IN2O3S and a molecular weight of 666.63 g/mol. Its IUPAC name is N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID71088800
Molecular FormulaC33H35IN2O3S
Molecular Weight666.63 g/mol
Exact Mass666.14
IUPAC NameN-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(C(C)=O)cc2)cc1CN(C(=O)c1sc2ccccc2c1I)C1CCC(NC)CC1
InChIInChI=1S/C33H35IN2O3S/c1-4-39-29-18-13-24(23-11-9-22(10-12-23)21(2)37)19-25(29)20-36(27-16-14-26(35-3)15-17-27)33(38)32-31(34)28-7-5-6-8-30(28)40-32/h5-13,18-19,26-27,35H,4,14-17,20H2,1-3H3
InChIKeyWUQYYTCHQXQNAK-UHFFFAOYSA-N
XLogP7.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.63
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683563
3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683603
N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 140524236
3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 71097176
3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24815576
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24952642
3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 158761458
3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 67585507
N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide
CID 143670009
N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 163610988
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 101479965
[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid
CID 69232963

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 71088800) is N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2ccc(C(C)=O)cc2)cc1CN(C(=O)c1sc2ccccc2c1I)C1CCC(NC)CC1.
What is the InChIKey of N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WUQYYTCHQXQNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35IN2O3S/c1-4-39-29-18-13-24(23-11-9-22(10-12-23)21(2)37)19-25(29)20-36(27-16-14-26(35-3)15-17-27)33(38)32-31(34)28-7-5-6-8-30(28)40-32/h5-13,18-19,26-27,35H,4,14-17,20H2,1-3H3.
What are the key properties of N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 666.63 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71088800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).