N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

C31H34N2O4S — CID 110500628

IUPACN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1sc2ccccc2c1Cc1ccc(C)cc1
InChIInChI=1S/C31H34N2O4S/c1-4-36-27-20-26(33-14-16-35-17-15-33)28(37-5-2)19-25(27)32-31(34)30-24(18-22-12-10-21(3)11-13-22)23-8-6-7-9-29(23)38-30/h6-13,19-20H,4-5,14-18H2,1-3H3,(H,32,34)
InChIKeyNIRRRIIWCOKDDP-UHFFFAOYSA-N
MW530.69 g/mol
LogP6.69
Rot. Bonds9

About N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 110500628) has the molecular formula C31H34N2O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID110500628
Molecular FormulaC31H34N2O4S
Molecular Weight530.69 g/mol
Exact Mass530.22
IUPAC NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1sc2ccccc2c1Cc1ccc(C)cc1
InChIInChI=1S/C31H34N2O4S/c1-4-36-27-20-26(33-14-16-35-17-15-33)28(37-5-2)19-25(27)32-31(34)30-24(18-22-12-10-21(3)11-13-22)23-8-6-7-9-29(23)38-30/h6-13,19-20H,4-5,14-18H2,1-3H3,(H,32,34)
InChIKeyNIRRRIIWCOKDDP-UHFFFAOYSA-N
XLogP6.69
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 2469347
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)naphthalene-1-carboxamide
CID 9079458
N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500629
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 55645598
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-fluorobenzamide
CID 2439401
5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500661
N-(2-bromo-4-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500750
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 4800357
4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500716
(2S)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 41056650
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[(4-fluorophenyl)methoxy]benzamide
CID 5126230

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 110500628) is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1sc2ccccc2c1Cc1ccc(C)cc1.
What is the InChIKey of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is NIRRRIIWCOKDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4S/c1-4-36-27-20-26(33-14-16-35-17-15-33)28(37-5-2)19-25(27)32-31(34)30-24(18-22-12-10-21(3)11-13-22)23-8-6-7-9-29(23)38-30/h6-13,19-20H,4-5,14-18H2,1-3H3,(H,32,34).
What are the key properties of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 530.69 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110500628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).