2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide

C17H14N4O3S — CID 59285941

IUPAC2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1cc(-c2cccc(Sc3ccc([N+](=O)[O-])cc3)c2)[nH]c1N
InChIInChI=1S/C17H14N4O3S/c18-16-14(17(19)22)9-15(20-16)10-2-1-3-13(8-10)25-12-6-4-11(5-7-12)21(23)24/h1-9,20H,18H2,(H2,19,22)
InChIKeyUWJRVUOFRLQSEF-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.42
Rot. Bonds5

About 2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide

2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide (PubChem CID 59285941) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide
PubChem CID59285941
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1cc(-c2cccc(Sc3ccc([N+](=O)[O-])cc3)c2)[nH]c1N
InChIInChI=1S/C17H14N4O3S/c18-16-14(17(19)22)9-15(20-16)10-2-1-3-13(8-10)25-12-6-4-11(5-7-12)21(23)24/h1-9,20H,18H2,(H2,19,22)
InChIKeyUWJRVUOFRLQSEF-UHFFFAOYSA-N
XLogP3.42
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.42
H-Bond Donors ≤ 53
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

2-(carbamoylamino)-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide
CID 59285840
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 81273221
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide
CID 16666590
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
CID 170788133
2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 62948556
2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid
CID 82365028
bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone
CID 139625310
2-amino-5-(1H-indol-6-yl)-1H-pyrrole-3-carboxamide
CID 67175667
2-methyl-4-(4-nitrophenyl)sulfanylphenol
CID 91879495
methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
CID 91878933

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide (CID 59285941) is 2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide is NC(=O)c1cc(-c2cccc(Sc3ccc([N+](=O)[O-])cc3)c2)[nH]c1N.
What is the InChIKey of 2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is UWJRVUOFRLQSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c18-16-14(17(19)22)9-15(20-16)10-2-1-3-13(8-10)25-12-6-4-11(5-7-12)21(23)24/h1-9,20H,18H2,(H2,19,22).
What are the key properties of 2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide?
2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(4-nitrophenyl)sulfanylphenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 59285941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).