methyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C20H19N3O4S — CID 2946648

IUPACmethyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSC1=NC(c2ccccc2)CC(=O)N1
InChIInChI=1S/C20H19N3O4S/c1-27-19(26)14-9-5-6-10-15(14)21-18(25)12-28-20-22-16(11-17(24)23-20)13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyCOAPWAOOJUTNQF-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.76
Rot. Bonds5

About methyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2946648) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2946648
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Namemethyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSC1=NC(c2ccccc2)CC(=O)N1
InChIInChI=1S/C20H19N3O4S/c1-27-19(26)14-9-5-6-10-15(14)21-18(25)12-28-20-22-16(11-17(24)23-20)13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyCOAPWAOOJUTNQF-UHFFFAOYSA-N
XLogP2.76
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

Methyl 2-(3-phenylpropanoylamino)benzoate
CID 903133
Benzoic acid, o-(2-methyl-3-(4(3H)-quinazolinonyl)), methyl ester
CID 16175
methyl 4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135408406
methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1(4H)-yl)benzoate
CID 914529
Ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 3334096
4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 135408405
Dimethyl 2,2'-(malonylbis(azanediyl))dibenzoate
CID 1878977
Ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2155112
2-[[1-Oxo-2-(phenylthio)ethyl]amino]benzoic acid methyl ester
CID 2272355
Methyl 3-({[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 135444481
Dimethyl 5-({[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetyl}amino)isophthalate
CID 135448852
Benzoic acid, 2,2'-((1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl)diiino)bis-, dimethyl ester
CID 3071102

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 2946648) is methyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSC1=NC(c2ccccc2)CC(=O)N1.
What is the InChIKey of methyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is COAPWAOOJUTNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-27-19(26)14-9-5-6-10-15(14)21-18(25)12-28-20-22-16(11-17(24)23-20)13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of methyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 397.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2946648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).