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

C17H19N3O3S — CID 78810128

IUPAC4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2SCC(N)=O)c1C
InChIInChI=1S/C17H19N3O3S/c1-9-15(11(3)21)10(2)19-16(9)17(23)20-12-6-4-5-7-13(12)24-8-14(18)22/h4-7,19H,8H2,1-3H3,(H2,18,22)(H,20,23)
InChIKeyVXLGJTSEVJDMQZ-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.66
Rot. Bonds6

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

4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 78810128) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID78810128
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2SCC(N)=O)c1C
InChIInChI=1S/C17H19N3O3S/c1-9-15(11(3)21)10(2)19-16(9)17(23)20-12-6-4-5-7-13(12)24-8-14(18)22/h4-7,19H,8H2,1-3H3,(H2,18,22)(H,20,23)
InChIKeyVXLGJTSEVJDMQZ-UHFFFAOYSA-N
XLogP2.66
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 55875784
4-acetyl-N-(2-butan-2-ylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 3893768
4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide
CID 2126504
ethyl 2,4-dimethyl-5-[(2-propan-2-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17445476
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methoxybenzamide
CID 17449163
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8815244
4-acetyl-3,5-dimethyl-N-(3-propan-2-ylphenyl)-1H-pyrrole-2-carboxamide
CID 36567496
2-[2-[(2-bromoacetyl)amino]phenyl]sulfanylacetamide
CID 63681205
4-acetyl-3,5-dimethyl-N-(2-methyl-1-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 46530467
2-[2-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]sulfanylacetamide
CID 27015578
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 60602716

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 78810128) is 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2SCC(N)=O)c1C.
What is the InChIKey of 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is VXLGJTSEVJDMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-9-15(11(3)21)10(2)19-16(9)17(23)20-12-6-4-5-7-13(12)24-8-14(18)22/h4-7,19H,8H2,1-3H3,(H2,18,22)(H,20,23).
What are the key properties of 4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.66, 6 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]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 78810128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).