N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide

C22H21N3O4S — CID 17349525

IUPACN-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(O)cc(O)c1)c1cccc(NC(=O)c2csc(C)c2C)c1
InChIInChI=1S/C22H21N3O4S/c1-12-14(3)30-11-20(12)22(29)23-17-6-4-5-15(7-17)13(2)24-25-21(28)16-8-18(26)10-19(27)9-16/h4-11,26-27H,1-3H3,(H,23,29)(H,25,28)/b24-13+
InChIKeyCRRMELLIQGVYRS-ZMOGYAJESA-N
MW423.49 g/mol
LogP4.18
Rot. Bonds5

About N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide

N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 17349525) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide
PubChem CID17349525
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(O)cc(O)c1)c1cccc(NC(=O)c2csc(C)c2C)c1
InChIInChI=1S/C22H21N3O4S/c1-12-14(3)30-11-20(12)22(29)23-17-6-4-5-15(7-17)13(2)24-25-21(28)16-8-18(26)10-19(27)9-16/h4-11,26-27H,1-3H3,(H,23,29)(H,25,28)/b24-13+
InChIKeyCRRMELLIQGVYRS-ZMOGYAJESA-N
XLogP4.18
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-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

3,5-dihydroxy-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]benzamide
CID 17126860
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-4-hydroxybenzamide
CID 6217170
4,5-dimethyl-N-phenylthiophene-3-carboxamide
CID 3475307
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-2-hydroxybenzamide
CID 9077930
2-hydroxy-N-[(E)-1-[3-[(3-methylbenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 25237435
N-[3-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide
CID 5454915
N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide
CID 1225544
3,5-dihydroxy-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 5406605
4-N-[(E)-1-(3-acetamidophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 17349534
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-4-propan-2-yloxybenzamide
CID 9215676
N-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4300167
N-[(E)-1-[3-[(3-methylbenzoyl)amino]phenyl]ethylideneamino]pyridine-2-carboxamide
CID 17349528

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide (CID 17349525) is N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide is C/C(=N\NC(=O)c1cc(O)cc(O)c1)c1cccc(NC(=O)c2csc(C)c2C)c1.
What is the InChIKey of N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is CRRMELLIQGVYRS-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-12-14(3)30-11-20(12)22(29)23-17-6-4-5-15(7-17)13(2)24-25-21(28)16-8-18(26)10-19(27)9-16/h4-11,26-27H,1-3H3,(H,23,29)(H,25,28)/b24-13+.
What are the key properties of N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide?
N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 4.18, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 17349525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).