N-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide

C14H15N3O2S — CID 43249243

IUPACN-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC(=O)CSc1ccccc1N
InChIInChI=1S/C14H15N3O2S/c1-17-8-4-6-11(17)14(19)16-13(18)9-20-12-7-3-2-5-10(12)15/h2-8H,9,15H2,1H3,(H,16,18,19)
InChIKeyLVSDQAGXFNBPQC-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.66
Rot. Bonds4

About N-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide

N-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide (PubChem CID 43249243) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
PubChem CID43249243
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC(=O)CSc1ccccc1N
InChIInChI=1S/C14H15N3O2S/c1-17-8-4-6-11(17)14(19)16-13(18)9-20-12-7-3-2-5-10(12)15/h2-8H,9,15H2,1H3,(H,16,18,19)
InChIKeyLVSDQAGXFNBPQC-UHFFFAOYSA-N
XLogP1.66
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 43304252
N-[2-(4-amino-2-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 43303703
N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide
CID 66135920
1-methyl-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrole-2-carboxamide
CID 2665605
2-(2-aminophenyl)sulfanyl-N-(cyclopropylcarbamoyl)acetamide
CID 43249110
N-[2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
CID 2625460
2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone
CID 43231205
N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 3687181
2-(2-aminophenyl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 23964047
2-(2-aminophenyl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 1134166
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-benzamidoacetate
CID 7889613
2-(2-aminophenyl)sulfanyl-N-(4-hydroxyphenyl)acetamide
CID 3482565

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide (CID 43249243) is N-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NC(=O)CSc1ccccc1N.
What is the InChIKey of N-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is LVSDQAGXFNBPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-17-8-4-6-11(17)14(19)16-13(18)9-20-12-7-3-2-5-10(12)15/h2-8H,9,15H2,1H3,(H,16,18,19).
What are the key properties of N-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
N-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 289.36 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 43249243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).