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

C15H14N4O2S2 — CID 98361065

IUPACethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1csnn1
InChIInChI=1S/C15H14N4O2S2/c1-2-21-14(20)11-12(9-6-4-3-5-7-9)16-15(22)17-13(11)10-8-23-19-18-10/h3-8,13H,2H2,1H3,(H2,16,17,22)/t13-/m0/s1
InChIKeyACVAMIGKDTXVOD-ZDUSSCGKSA-N
MW346.44 g/mol
LogP2.03
Rot. Bonds4

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

ethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 98361065) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is ethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID98361065
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC Nameethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1csnn1
InChIInChI=1S/C15H14N4O2S2/c1-2-21-14(20)11-12(9-6-4-3-5-7-9)16-15(22)17-13(11)10-8-23-19-18-10/h3-8,13H,2H2,1H3,(H2,16,17,22)/t13-/m0/s1
InChIKeyACVAMIGKDTXVOD-ZDUSSCGKSA-N
XLogP2.03
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 98361065) is ethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1csnn1.
What is the InChIKey of ethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ACVAMIGKDTXVOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-2-21-14(20)11-12(9-6-4-3-5-7-9)16-15(22)17-13(11)10-8-23-19-18-10/h3-8,13H,2H2,1H3,(H2,16,17,22)/t13-/m0/s1.
What are the key properties of ethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 346.44 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 98361065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).