methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C18H17ClN2O3S2 — CID 41462930

IUPACmethyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2OC)C(=S)N[C@H]1c1ccc(Cl)s1
InChIInChI=1S/C18H17ClN2O3S2/c1-10-15(17(22)24-3)16(13-8-9-14(19)26-13)20-18(25)21(10)11-6-4-5-7-12(11)23-2/h4-9,16H,1-3H3,(H,20,25)/t16-/m0/s1
InChIKeyYGQASQXVBVPTGX-INIZCTEOSA-N
MW408.93 g/mol
LogP4.29
Rot. Bonds4

About methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 41462930) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID41462930
Molecular FormulaC18H17ClN2O3S2
Molecular Weight408.93 g/mol
Exact Mass408.04
IUPAC Namemethyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2OC)C(=S)N[C@H]1c1ccc(Cl)s1
InChIInChI=1S/C18H17ClN2O3S2/c1-10-15(17(22)24-3)16(13-8-9-14(19)26-13)20-18(25)21(10)11-6-4-5-7-12(11)23-2/h4-9,16H,1-3H3,(H,20,25)/t16-/m0/s1
InChIKeyYGQASQXVBVPTGX-INIZCTEOSA-N
XLogP4.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (6S)-6-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649961
methyl (6S)-6-(2,6-difluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650017
methyl (6S)-3-(2-methoxyphenyl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650006
methyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 17477298
methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(cyclopropylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 94658087
(6R)-N,N-diethyl-3-(2-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 11930637
prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650067
prop-2-enyl (6R)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650070
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 17494874
methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25329913
methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 8650408
methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7954679

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 41462930) is methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccccc2OC)C(=S)N[C@H]1c1ccc(Cl)s1.
What is the InChIKey of methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YGQASQXVBVPTGX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-10-15(17(22)24-3)16(13-8-9-14(19)26-13)20-18(25)21(10)11-6-4-5-7-12(11)23-2/h4-9,16H,1-3H3,(H,20,25)/t16-/m0/s1.
What are the key properties of methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 408.93 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 41462930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).