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

C15H16N2O4S — CID 803208

IUPACmethyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H16N2O4S/c1-8-11(14(19)21-3)12(17-15(22)16-8)9-4-6-10(7-5-9)13(18)20-2/h4-7,12H,1-3H3,(H2,16,17,22)/t12-/m0/s1
InChIKeyYFCVTMDCRYHITE-LBPRGKRZSA-N
MW320.37 g/mol
LogP1.44
Rot. Bonds3

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

methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 803208) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID803208
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namemethyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H16N2O4S/c1-8-11(14(19)21-3)12(17-15(22)16-8)9-4-6-10(7-5-9)13(18)20-2/h4-7,12H,1-3H3,(H2,16,17,22)/t12-/m0/s1
InChIKeyYFCVTMDCRYHITE-LBPRGKRZSA-N
XLogP1.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7428454
methyl (4R)-4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 724373
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918
methyl (4S)-4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160899
methyl 4-[4-[hydroxy(oxido)amino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 163158467
methyl 4-(4-acetyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21237135
methyl (4S)-4-(4-cyanophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35692519
methyl 4-[4-[4-[4-(5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]butoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235526
methyl 6-methyl-4-(4-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2885629
methyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858845
methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871427
2-methoxyethyl 4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3926807

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 803208) is methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YFCVTMDCRYHITE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-8-11(14(19)21-3)12(17-15(22)16-8)9-4-6-10(7-5-9)13(18)20-2/h4-7,12H,1-3H3,(H2,16,17,22)/t12-/m0/s1.
What are the key properties of methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 803208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).