ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate

C18H21N3O4S — CID 136685817

IUPACethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(CC)Sc2nc(C)cc(=O)[nH]2)c1
InChIInChI=1S/C18H21N3O4S/c1-4-14(26-18-19-11(3)9-15(22)21-18)16(23)20-13-8-6-7-12(10-13)17(24)25-5-2/h6-10,14H,4-5H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyKBPVNABAYKOEMT-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.76
Rot. Bonds7

About ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate

ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate (PubChem CID 136685817) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate
PubChem CID136685817
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Nameethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(CC)Sc2nc(C)cc(=O)[nH]2)c1
InChIInChI=1S/C18H21N3O4S/c1-4-14(26-18-19-11(3)9-15(22)21-18)16(23)20-13-8-6-7-12(10-13)17(24)25-5-2/h6-10,14H,4-5H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyKBPVNABAYKOEMT-UHFFFAOYSA-N
XLogP2.76
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate with MolForge

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Related Compounds

ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136684956
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide
CID 136684561
ethyl 4-[[(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 135829980
ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate
CID 99954695
N-(3-acetylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136687468
ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate
CID 1260086
N-(3-chlorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684440
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide
CID 135765833
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136686122
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)butanamide
CID 136686029
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate
CID 136685910

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate?
The IUPAC name of ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate (CID 136685817) is ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate?
The canonical SMILES for ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)C(CC)Sc2nc(C)cc(=O)[nH]2)c1.
What is the InChIKey of ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate?
The InChIKey is KBPVNABAYKOEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-14(26-18-19-11(3)9-15(22)21-18)16(23)20-13-8-6-7-12(10-13)17(24)25-5-2/h6-10,14H,4-5H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate?
ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate has a molecular weight of 375.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate is sourced from PubChem (CID 136685817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).