N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide

C24H22N6O3S2 — CID 87086161

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2c(C)csc2NC(=O)c2cccc(C(S)c3ncn[nH]3)c2)cc1
InChIInChI=1S/C24H22N6O3S2/c1-14-12-35-24(19(14)23(32)30-26-11-15-6-8-18(33-2)9-7-15)28-22(31)17-5-3-4-16(10-17)20(34)21-25-13-27-29-21/h3-13,20,34H,1-2H3,(H,28,31)(H,30,32)(H,25,27,29)/b26-11+
InChIKeyDDFNWEUAFUOFFE-KBKYJPHKSA-N
MW506.61 g/mol
LogP4.22
Rot. Bonds8

About N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide

N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (PubChem CID 87086161) has the molecular formula C24H22N6O3S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
PubChem CID87086161
Molecular FormulaC24H22N6O3S2
Molecular Weight506.61 g/mol
Exact Mass506.12
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2c(C)csc2NC(=O)c2cccc(C(S)c3ncn[nH]3)c2)cc1
InChIInChI=1S/C24H22N6O3S2/c1-14-12-35-24(19(14)23(32)30-26-11-15-6-8-18(33-2)9-7-15)28-22(31)17-5-3-4-16(10-17)20(34)21-25-13-27-29-21/h3-13,20,34H,1-2H3,(H,28,31)(H,30,32)(H,25,27,29)/b26-11+
InChIKeyDDFNWEUAFUOFFE-KBKYJPHKSA-N
XLogP4.22
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-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

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66639503
2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66637619
2-[(3,4-dimethoxybenzoyl)amino]-N-[(3,4-dimethylphenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66638055
5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide
CID 87086093
2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66637916
2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide
CID 23108240
N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 66638264
2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 58712787
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxybenzamide
CID 5412030
N-[(4-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 583796
2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23107427
3-N,5-N-bis[(Z)-(4-methoxyphenyl)methylideneamino]-2,6-dimethylpyridine-3,5-dicarboxamide
CID 51056371

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (CID 87086161) is N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is COc1ccc(/C=N/NC(=O)c2c(C)csc2NC(=O)c2cccc(C(S)c3ncn[nH]3)c2)cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The InChIKey is DDFNWEUAFUOFFE-KBKYJPHKSA-N. The full InChI is InChI=1S/C24H22N6O3S2/c1-14-12-35-24(19(14)23(32)30-26-11-15-6-8-18(33-2)9-7-15)28-22(31)17-5-3-4-16(10-17)20(34)21-25-13-27-29-21/h3-13,20,34H,1-2H3,(H,28,31)(H,30,32)(H,25,27,29)/b26-11+.
What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 87086161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).