N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide

C13H11IN2O3S — CID 79692955

IUPACN-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide
SMILESCc1cc(NC(=O)c2csc(I)c2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H11IN2O3S/c1-7-3-10(11(16(18)19)4-8(7)2)15-13(17)9-5-12(14)20-6-9/h3-6H,1-2H3,(H,15,17)
InChIKeyYRTTXWVQQWWLJN-UHFFFAOYSA-N
MW402.21 g/mol
LogP4.13
Rot. Bonds3

About N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide

N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide (PubChem CID 79692955) has the molecular formula C13H11IN2O3S and a molecular weight of 402.21 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide
PubChem CID79692955
Molecular FormulaC13H11IN2O3S
Molecular Weight402.21 g/mol
Exact Mass401.95
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide
SMILESCc1cc(NC(=O)c2csc(I)c2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H11IN2O3S/c1-7-3-10(11(16(18)19)4-8(7)2)15-13(17)9-5-12(14)20-6-9/h3-6H,1-2H3,(H,15,17)
InChIKeyYRTTXWVQQWWLJN-UHFFFAOYSA-N
XLogP4.13
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethyl-5-nitrophenyl)-5-iodothiophene-3-carboxamide
CID 115618087
N-(3-bromo-4-nitrophenyl)-5-iodothiophene-3-carboxamide
CID 82864413
6-bromo-N-(4,5-dimethyl-2-nitrophenyl)pyridine-3-carboxamide
CID 66465119
N-(3-chloro-4-nitrophenyl)-5-iodothiophene-3-carboxamide
CID 78948733
1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79987721
4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid
CID 79685348
N-(3-hydroxy-2,4-dimethylphenyl)-5-iodothiophene-3-carboxamide
CID 79692773
N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2940908
N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide
CID 5262009
N-[4-(dimethylamino)-2-methylphenyl]-5-iodothiophene-3-carboxamide
CID 78948667
5-iodo-N-(4-methoxy-2-methylphenyl)thiophene-3-carboxamide
CID 78948835

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide (CID 79692955) is N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide is Cc1cc(NC(=O)c2csc(I)c2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide?
The InChIKey is YRTTXWVQQWWLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O3S/c1-7-3-10(11(16(18)19)4-8(7)2)15-13(17)9-5-12(14)20-6-9/h3-6H,1-2H3,(H,15,17).
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide?
N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide has a molecular weight of 402.21 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 79692955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).