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

C18H18N2O2S2 — CID 8871387

IUPACethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H18N2O2S2/c1-3-22-17(21)15-11(2)19-18(23)20-16(15)14-10-9-13(24-14)12-7-5-4-6-8-12/h4-10,16H,3H2,1-2H3,(H2,19,20,23)/t16-/m0/s1
InChIKeySYGVOVATQMGWKQ-INIZCTEOSA-N
MW358.49 g/mol
LogP3.77
Rot. Bonds4

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

ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8871387) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8871387
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Nameethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H18N2O2S2/c1-3-22-17(21)15-11(2)19-18(23)20-16(15)14-10-9-13(24-14)12-7-5-4-6-8-12/h4-10,16H,3H2,1-2H3,(H2,19,20,23)/t16-/m0/s1
InChIKeySYGVOVATQMGWKQ-INIZCTEOSA-N
XLogP3.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.77
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 (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810959
(4R)-N,N,6-trimethyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872223
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
methyl (4S)-4-[5-(3-chlorophenyl)thiophen-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39321764
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl (4S)-6-phenyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 685719
ethyl (4R)-6-phenyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 685718
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973617
ethyl 2-methyl-5-oxo-4-(5-phenylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51057318
(4-methoxyphenyl)methyl 6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71552040
ethyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2856808

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8871387) is ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2ccccc2)s1.
What is the InChIKey of ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SYGVOVATQMGWKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-3-22-17(21)15-11(2)19-18(23)20-16(15)14-10-9-13(24-14)12-7-5-4-6-8-12/h4-10,16H,3H2,1-2H3,(H2,19,20,23)/t16-/m0/s1.
What are the key properties of ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 358.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8871387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).