methyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C28H27ClN2O4S — CID 124541499

IUPACmethyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2NC(=S)NC(c3ccc(Cl)cc3)=C2C(=O)OC)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C28H27ClN2O4S/c1-4-34-23-15-20(11-14-22(23)35-16-18-7-5-17(2)6-8-18)26-24(27(32)33-3)25(30-28(36)31-26)19-9-12-21(29)13-10-19/h5-15,26H,4,16H2,1-3H3,(H2,30,31,36)/t26-/m0/s1
InChIKeyOTIKMMRGEMSCLY-SANMLTNESA-N
MW523.05 g/mol
LogP5.73
Rot. Bonds8

About methyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 124541499) has the molecular formula C28H27ClN2O4S and a molecular weight of 523.05 g/mol. Its IUPAC name is methyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID124541499
Molecular FormulaC28H27ClN2O4S
Molecular Weight523.05 g/mol
Exact Mass522.14
IUPAC Namemethyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2NC(=S)NC(c3ccc(Cl)cc3)=C2C(=O)OC)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C28H27ClN2O4S/c1-4-34-23-15-20(11-14-22(23)35-16-18-7-5-17(2)6-8-18)26-24(27(32)33-3)25(30-28(36)31-26)19-9-12-21(29)13-10-19/h5-15,26H,4,16H2,1-3H3,(H2,30,31,36)/t26-/m0/s1
InChIKeyOTIKMMRGEMSCLY-SANMLTNESA-N
XLogP5.73
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 55.73
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

methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541502
methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541477
methyl (4R)-4,6-bis(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541452
methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541468
methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541484
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541420
methyl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4102498
1-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529209
methyl (4R)-6-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541438
2-[2-ethoxy-4-[(4R)-5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetic acid
CID 1308433
propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847268

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 124541499) is methyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc([C@@H]2NC(=S)NC(c3ccc(Cl)cc3)=C2C(=O)OC)ccc1OCc1ccc(C)cc1.
What is the InChIKey of methyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OTIKMMRGEMSCLY-SANMLTNESA-N. The full InChI is InChI=1S/C28H27ClN2O4S/c1-4-34-23-15-20(11-14-22(23)35-16-18-7-5-17(2)6-8-18)26-24(27(32)33-3)25(30-28(36)31-26)19-9-12-21(29)13-10-19/h5-15,26H,4,16H2,1-3H3,(H2,30,31,36)/t26-/m0/s1.
What are the key properties of methyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 523.05 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-(4-chlorophenyl)-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 124541499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).