N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide

C23H23N3O4S — CID 1225544

IUPACN-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide
SMILESCOc1cc(OC)cc(C(=O)NN=C(C)c2cccc(NC(=O)c3ccc(C)s3)c2)c1
InChIInChI=1S/C23H23N3O4S/c1-14-8-9-21(31-14)23(28)24-18-7-5-6-16(10-18)15(2)25-26-22(27)17-11-19(29-3)13-20(12-17)30-4/h5-13H,1-4H3,(H,24,28)(H,26,27)
InChIKeyMXRAXTSCIJOVHA-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.48
Rot. Bonds7

About N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide

N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide (PubChem CID 1225544) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide
PubChem CID1225544
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide
SMILESCOc1cc(OC)cc(C(=O)NN=C(C)c2cccc(NC(=O)c3ccc(C)s3)c2)c1
InChIInChI=1S/C23H23N3O4S/c1-14-8-9-21(31-14)23(28)24-18-7-5-6-16(10-18)15(2)25-26-22(27)17-11-19(29-3)13-20(12-17)30-4/h5-13H,1-4H3,(H,24,28)(H,26,27)
InChIKeyMXRAXTSCIJOVHA-UHFFFAOYSA-N
XLogP4.48
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[3-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide
CID 5454915
3,5-dimethoxy-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]benzamide
CID 9461084
N-[(Z)-1-[3-(2-ethylbutanoylamino)phenyl]ethylideneamino]-5-methylthiophene-2-carboxamide
CID 6002491
5-methyl-N-[4-[C-methyl-N-[(5-methylthiophene-2-carbonyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3448356
2-fluoro-N-[3-[N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 24818707
4-methoxy-N-[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 1004731
5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 29055823
N-[3-[(E)-N-[(3,5-dihydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-4,5-dimethylthiophene-3-carboxamide
CID 17349525
3-methoxy-N-(1-phenylethylideneamino)benzamide
CID 955694
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-4-propan-2-yloxybenzamide
CID 9215676
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1209253
N-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4300167

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide (CID 1225544) is N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide is COc1cc(OC)cc(C(=O)NN=C(C)c2cccc(NC(=O)c3ccc(C)s3)c2)c1.
What is the InChIKey of N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide?
The InChIKey is MXRAXTSCIJOVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-14-8-9-21(31-14)23(28)24-18-7-5-6-16(10-18)15(2)25-26-22(27)17-11-19(29-3)13-20(12-17)30-4/h5-13H,1-4H3,(H,24,28)(H,26,27).
What are the key properties of N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide?
N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 1225544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).