1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide

C14H14N2O2S — CID 34563226

IUPAC1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide
SMILESCn1cc(C(=O)CSc2ccccc2)cc1C(N)=O
InChIInChI=1S/C14H14N2O2S/c1-16-8-10(7-12(16)14(15)18)13(17)9-19-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,15,18)
InChIKeyQEPBBPMEIZXXDN-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.10
Rot. Bonds5

About 1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide

1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide (PubChem CID 34563226) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide
PubChem CID34563226
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide
SMILESCn1cc(C(=O)CSc2ccccc2)cc1C(N)=O
InChIInChI=1S/C14H14N2O2S/c1-16-8-10(7-12(16)14(15)18)13(17)9-19-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,15,18)
InChIKeyQEPBBPMEIZXXDN-UHFFFAOYSA-N
XLogP2.10
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylphenyl)-2-phenylsulfanylethanone
CID 65142436
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CID 43218398
1-(3-fluoro-5-methylphenyl)-2-phenylsulfanylethanone
CID 79704304
1-(3-bromophenyl)-2-phenylsulfanylethanone
CID 43413344
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 71971773
1-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-phenylsulfanylethanone
CID 71471183
1-[3-(2-methylpropyl)phenyl]-2-phenylsulfanylethanone
CID 116543260
2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 82052354
N,N-dimethyl-3-phenacylsulfanylbenzamide
CID 84558154
2-phenylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82050707

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide (CID 34563226) is 1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide is Cn1cc(C(=O)CSc2ccccc2)cc1C(N)=O.
What is the InChIKey of 1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide?
The InChIKey is QEPBBPMEIZXXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-16-8-10(7-12(16)14(15)18)13(17)9-19-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,15,18).
What are the key properties of 1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide?
1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide is sourced from PubChem (CID 34563226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).