N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide

C14H14FN3O2S — CID 43304252

IUPACN-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC(=O)CSc1ccc(F)cc1N
InChIInChI=1S/C14H14FN3O2S/c1-18-6-2-3-11(18)14(20)17-13(19)8-21-12-5-4-9(15)7-10(12)16/h2-7H,8,16H2,1H3,(H,17,19,20)
InChIKeyZRSGXXHMBGHHQE-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.80
Rot. Bonds4

About N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide

N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide (PubChem CID 43304252) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
PubChem CID43304252
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC NameN-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC(=O)CSc1ccc(F)cc1N
InChIInChI=1S/C14H14FN3O2S/c1-18-6-2-3-11(18)14(20)17-13(19)8-21-12-5-4-9(15)7-10(12)16/h2-7H,8,16H2,1H3,(H,17,19,20)
InChIKeyZRSGXXHMBGHHQE-UHFFFAOYSA-N
XLogP1.80
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.80
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-aminophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 43249243
N-[2-(4-amino-2-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 43303703
methyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate
CID 43304109
N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]furan-2-carboxamide
CID 43304156
2-(2-amino-4-fluorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 43304176
2-(2-amino-4-fluorophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 43304215
2-(2-amino-4-fluorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 43304409
1-methyl-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrole-2-carboxamide
CID 2665605
2-(2-amino-4-fluorophenyl)sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 43304145
2-(2-amino-4-fluorophenyl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 43304169
methyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate
CID 99837242
N-(2-amino-4-fluorophenyl)-2-(2,5-difluorophenyl)sulfanylacetamide
CID 43519004

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide (CID 43304252) is N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NC(=O)CSc1ccc(F)cc1N.
What is the InChIKey of N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is ZRSGXXHMBGHHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c1-18-6-2-3-11(18)14(20)17-13(19)8-21-12-5-4-9(15)7-10(12)16/h2-7H,8,16H2,1H3,(H,17,19,20).
What are the key properties of N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 307.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 43304252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).