4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide

C18H18N4O2S — CID 124739455

IUPAC4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide
SMILESCN1CC[C@H](Sc2ccccc2NC(=O)c2cc(C#N)cn2C)C1=O
InChIInChI=1S/C18H18N4O2S/c1-21-8-7-16(18(21)24)25-15-6-4-3-5-13(15)20-17(23)14-9-12(10-19)11-22(14)2/h3-6,9,11,16H,7-8H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeySREJOKXWMPDPGY-INIZCTEOSA-N
MW354.44 g/mol
LogP2.47
Rot. Bonds4

About 4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide

4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide (PubChem CID 124739455) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide
PubChem CID124739455
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide
SMILESCN1CC[C@H](Sc2ccccc2NC(=O)c2cc(C#N)cn2C)C1=O
InChIInChI=1S/C18H18N4O2S/c1-21-8-7-16(18(21)24)25-15-6-4-3-5-13(15)20-17(23)14-9-12(10-19)11-22(14)2/h3-6,9,11,16H,7-8H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeySREJOKXWMPDPGY-INIZCTEOSA-N
XLogP2.47
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide (CID 124739455) is 4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide is CN1CC[C@H](Sc2ccccc2NC(=O)c2cc(C#N)cn2C)C1=O.
What is the InChIKey of 4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide?
The InChIKey is SREJOKXWMPDPGY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-21-8-7-16(18(21)24)25-15-6-4-3-5-13(15)20-17(23)14-9-12(10-19)11-22(14)2/h3-6,9,11,16H,7-8H2,1-2H3,(H,20,23)/t16-/m0/s1.
What are the key properties of 4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide?
4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 124739455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).