4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

C18H21N3O3S — CID 55875784

IUPAC4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)Nc2ccccc2SCC(N)=O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C18H21N3O3S/c1-4-12-16(11(3)22)10(2)20-17(12)18(24)21-13-7-5-6-8-14(13)25-9-15(19)23/h5-8,20H,4,9H2,1-3H3,(H2,19,23)(H,21,24)
InChIKeyOBLJIHDFISJPBC-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.92
Rot. Bonds7

About 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 55875784) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID55875784
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)Nc2ccccc2SCC(N)=O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C18H21N3O3S/c1-4-12-16(11(3)22)10(2)20-17(12)18(24)21-13-7-5-6-8-14(13)25-9-15(19)23/h5-8,20H,4,9H2,1-3H3,(H2,19,23)(H,21,24)
InChIKeyOBLJIHDFISJPBC-UHFFFAOYSA-N
XLogP2.92
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 78810128
3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
CID 119254874
4-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 60527517
methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate
CID 95295438
4-acetyl-3-ethyl-5-methyl-N-pyridin-4-yl-1H-pyrrole-2-carboxamide
CID 47266692
4-acetyl-3-ethyl-5-methyl-N-(3-methyl-2-phenylbutyl)-1H-pyrrole-2-carboxamide
CID 60511170
4-acetyl-N-(2-butan-2-ylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 3893768
4-acetyl-3-ethyl-5-methyl-N-[(2-methylcyclopropyl)-phenylmethyl]-1H-pyrrole-2-carboxamide
CID 86956197
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methoxybenzamide
CID 17449163
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-bromobenzamide
CID 7670731
4-acetyl-3-ethyl-5-methyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 47327832
4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119526236

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (CID 55875784) is 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is CCc1c(C(=O)Nc2ccccc2SCC(N)=O)[nH]c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is OBLJIHDFISJPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-4-12-16(11(3)22)10(2)20-17(12)18(24)21-13-7-5-6-8-14(13)25-9-15(19)23/h5-8,20H,4,9H2,1-3H3,(H2,19,23)(H,21,24).
What are the key properties of 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55875784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).