5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide

C17H17N3O4S — CID 39683107

IUPAC5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4S/c1-11-14(20(23)24)10-15(25-11)16(21)18-13-6-4-12(5-7-13)17(22)19-8-2-3-9-19/h4-7,10H,2-3,8-9H2,1H3,(H,18,21)
InChIKeyQKVVAIFUBLGCCN-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.45
Rot. Bonds4

About 5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide

5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide (PubChem CID 39683107) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
PubChem CID39683107
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4S/c1-11-14(20(23)24)10-15(25-11)16(21)18-13-6-4-12(5-7-13)17(22)19-8-2-3-9-19/h4-7,10H,2-3,8-9H2,1H3,(H,18,21)
InChIKeyQKVVAIFUBLGCCN-UHFFFAOYSA-N
XLogP3.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 7304298
5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55575767
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
5-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46327470
N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 31814497
N-(4-tert-butylphenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044308
1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 166354714
5-methyl-N-[4-(piperidine-1-carbonyl)phenyl]thiophene-3-carboxamide
CID 2970344
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46533370
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
[4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone
CID 71942699
N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide
CID 17198989

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide (CID 39683107) is 5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide is Cc1sc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide?
The InChIKey is QKVVAIFUBLGCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-11-14(20(23)24)10-15(25-11)16(21)18-13-6-4-12(5-7-13)17(22)19-8-2-3-9-19/h4-7,10H,2-3,8-9H2,1H3,(H,18,21).
What are the key properties of 5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide?
5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 39683107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).