methyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H15ClN2O2S2 — CID 39321764

IUPACmethyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C17H15ClN2O2S2/c1-9-14(16(21)22-2)15(20-17(23)19-9)13-7-6-12(24-13)10-4-3-5-11(18)8-10/h3-8,15H,1-2H3,(H2,19,20,23)/t15-/m1/s1
InChIKeyYFTQCMJUSILWTC-OAHLLOKOSA-N
MW378.91 g/mol
LogP4.03
Rot. Bonds3

About methyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 39321764) has the molecular formula C17H15ClN2O2S2 and a molecular weight of 378.91 g/mol. Its IUPAC name is methyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID39321764
Molecular FormulaC17H15ClN2O2S2
Molecular Weight378.91 g/mol
Exact Mass378.03
IUPAC Namemethyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C17H15ClN2O2S2/c1-9-14(16(21)22-2)15(20-17(23)19-9)13-7-6-12(24-13)10-4-3-5-11(18)8-10/h3-8,15H,1-2H3,(H2,19,20,23)/t15-/m1/s1
InChIKeyYFTQCMJUSILWTC-OAHLLOKOSA-N
XLogP4.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871390
ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871387
(4R)-N,N,6-trimethyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872223
methyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803219
methyl (4R)-4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 724373
methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 52502345
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918
methyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858845
methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 8862812
ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810959
methyl (4R)-4-(2-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871507
methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871427

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 39321764) is methyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2cccc(Cl)c2)s1.
What is the InChIKey of methyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YFTQCMJUSILWTC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15ClN2O2S2/c1-9-14(16(21)22-2)15(20-17(23)19-9)13-7-6-12(24-13)10-4-3-5-11(18)8-10/h3-8,15H,1-2H3,(H2,19,20,23)/t15-/m1/s1.
What are the key properties of methyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 378.91 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 39321764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).