ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H20N2O4S — CID 1102744

IUPACethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1c(OC(C)=O)ccc2ccccc12
InChIInChI=1S/C20H20N2O4S/c1-4-25-19(24)16-11(2)21-20(27)22-18(16)17-14-8-6-5-7-13(14)9-10-15(17)26-12(3)23/h5-10,18H,4H2,1-3H3,(H2,21,22,27)/t18-/m1/s1
InChIKeyVKQKOSLGBKHFEJ-GOSISDBHSA-N
MW384.46 g/mol
LogP3.12
Rot. Bonds4

About ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1102744) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1102744
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Nameethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1c(OC(C)=O)ccc2ccccc12
InChIInChI=1S/C20H20N2O4S/c1-4-25-19(24)16-11(2)21-20(27)22-18(16)17-14-8-6-5-7-13(14)9-10-15(17)26-12(3)23/h5-10,18H,4H2,1-3H3,(H2,21,22,27)/t18-/m1/s1
InChIKeyVKQKOSLGBKHFEJ-GOSISDBHSA-N
XLogP3.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 2828595
4-(2-ethoxynaphthalen-1-yl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2920891
ethyl (4S)-4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1270992
ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235556
methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1033994
1-[6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529568
ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1104734
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973617
1-[4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529613
propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2830434
ethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651742

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1102744) is ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1c(OC(C)=O)ccc2ccccc12.
What is the InChIKey of ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VKQKOSLGBKHFEJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-4-25-19(24)16-11(2)21-20(27)22-18(16)17-14-8-6-5-7-13(14)9-10-15(17)26-12(3)23/h5-10,18H,4H2,1-3H3,(H2,21,22,27)/t18-/m1/s1.
What are the key properties of ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1102744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).