N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide

C20H17N3O5S — CID 3654494

IUPACN-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCC(=NNC(=O)c1cc(O)c(O)c(O)c1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H17N3O5S/c1-11(22-23-19(27)13-9-15(24)18(26)16(25)10-13)12-4-6-14(7-5-12)21-20(28)17-3-2-8-29-17/h2-10,24-26H,1H3,(H,21,28)(H,23,27)
InChIKeyJABUKYJRICVYDG-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.27
Rot. Bonds5

About N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide

N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 3654494) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID3654494
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCC(=NNC(=O)c1cc(O)c(O)c(O)c1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H17N3O5S/c1-11(22-23-19(27)13-9-15(24)18(26)16(25)10-13)12-4-6-14(7-5-12)21-20(28)17-3-2-8-29-17/h2-10,24-26H,1H3,(H,21,28)(H,23,27)
InChIKeyJABUKYJRICVYDG-UHFFFAOYSA-N
XLogP3.27
TPSA131.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(N-benzamido-C-methylcarbonimidoyl)phenyl]thiophene-2-carboxamide
CID 4069311
3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 6029877
N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3558400
N-[(Z)-1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide
CID 6149852
N-[4-[N-[(2-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4165688
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-3,4,5-trihydroxybenzamide
CID 3465432
N-[4-[N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 5099209
5-methyl-N-[1-[4-(thiophene-2-carbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
CID 5075954
N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4653766
N-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4300167
N-[4-[C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3258777
N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 1000066

Frequently Asked Questions

What is the IUPAC name of N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide (CID 3654494) is N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide is CC(=NNC(=O)c1cc(O)c(O)c(O)c1)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is JABUKYJRICVYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-11(22-23-19(27)13-9-15(24)18(26)16(25)10-13)12-4-6-14(7-5-12)21-20(28)17-3-2-8-29-17/h2-10,24-26H,1H3,(H,21,28)(H,23,27).
What are the key properties of N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide?
N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 3654494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).