2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide

C11H15N3O4S — CID 114234114

IUPAC2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSCC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H15N3O4S/c1-7(2)13-11(16)6-19-5-10(15)9-3-8(4-12-9)14(17)18/h3-4,7,12H,5-6H2,1-2H3,(H,13,16)
InChIKeyUOTSMTOOLKERIP-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.36
Rot. Bonds7

About 2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide

2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide (PubChem CID 114234114) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide
PubChem CID114234114
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSCC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H15N3O4S/c1-7(2)13-11(16)6-19-5-10(15)9-3-8(4-12-9)14(17)18/h3-4,7,12H,5-6H2,1-2H3,(H,13,16)
InChIKeyUOTSMTOOLKERIP-UHFFFAOYSA-N
XLogP1.36
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.36
H-Bond Donors ≤ 52
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'}

Analyze 2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777647
2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 114000873
(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 28740968
2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 113499704
2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 61290360
ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
CID 61344417
2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 43394223
2-[methyl(2-methylbutyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796134
2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid
CID 65286241
2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 81103306

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide (CID 114234114) is 2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide is CC(C)NC(=O)CSCC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide?
The InChIKey is UOTSMTOOLKERIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-7(2)13-11(16)6-19-5-10(15)9-3-8(4-12-9)14(17)18/h3-4,7,12H,5-6H2,1-2H3,(H,13,16).
What are the key properties of 2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide?
2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide has a molecular weight of 285.32 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 114234114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).