methyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate

C15H15N3O3S2 — CID 95178431

IUPACmethyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2cccs2)C(=O)N[C@@H]1c1cscn1
InChIInChI=1S/C15H15N3O3S2/c1-9-12(14(19)21-2)13(11-7-22-8-16-11)17-15(20)18(9)6-10-4-3-5-23-10/h3-5,7-8,13H,6H2,1-2H3,(H,17,20)/t13-/m1/s1
InChIKeyVVVWOIZHHFJGKZ-CYBMUJFWSA-N
MW349.44 g/mol
LogP2.92
Rot. Bonds4

About methyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 95178431) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is methyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID95178431
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC Namemethyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2cccs2)C(=O)N[C@@H]1c1cscn1
InChIInChI=1S/C15H15N3O3S2/c1-9-12(14(19)21-2)13(11-7-22-8-16-11)17-15(20)18(9)6-10-4-3-5-23-10/h3-5,7-8,13H,6H2,1-2H3,(H,17,20)/t13-/m1/s1
InChIKeyVVVWOIZHHFJGKZ-CYBMUJFWSA-N
XLogP2.92
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate (CID 95178431) is methyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2cccs2)C(=O)N[C@@H]1c1cscn1.
What is the InChIKey of methyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VVVWOIZHHFJGKZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c1-9-12(14(19)21-2)13(11-7-22-8-16-11)17-15(20)18(9)6-10-4-3-5-23-10/h3-5,7-8,13H,6H2,1-2H3,(H,17,20)/t13-/m1/s1.
What are the key properties of methyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 349.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-4-methyl-2-oxo-6-(1,3-thiazol-4-yl)-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 95178431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).