prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

C16H16N2O3S2 — CID 660932

IUPACprop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1
InChIInChI=1S/C16H16N2O3S2/c1-3-7-21-15(20)13-10(2)17-16-18(12(19)6-9-23-16)14(13)11-5-4-8-22-11/h3-5,8,14H,1,6-7,9H2,2H3
InChIKeyBHVBNDGKICISCK-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.13
Rot. Bonds4

About prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 660932) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID660932
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Nameprop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1
InChIInChI=1S/C16H16N2O3S2/c1-3-7-21-15(20)13-10(2)17-16-18(12(19)6-9-23-16)14(13)11-5-4-8-22-11/h3-5,8,14H,1,6-7,9H2,2H3
InChIKeyBHVBNDGKICISCK-UHFFFAOYSA-N
XLogP3.13
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate with MolForge

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Related Compounds

8-methyl-6-(3-methyl-2-thiophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylic acid ethyl ester
CID 660234
propan-2-yl 2,7-dimethyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 661824
2-methoxyethyl 7-methyl-3-oxo-5-(2-thienyl)-2-(2-thienylmethylene)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2924411
2-Methoxyethyl 8-methyl-4-oxo-6-(thiophen-2-yl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 2926837
methyl 5-(4-fluorophenyl)-7-methyl-3-oxo-2-(2-thienylmethylene)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11840865
(4R)-1-ethyl-2-(2-methoxyethylamino)-6-methyl-4-thiophen-2-yl-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693567
ethyl (6S)-8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 789669
methyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 2873127
methyl 2-ethyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 661825
methyl 2,7-dimethyl-3-oxo-5-(thiophen-2-yl)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 662012
isopropyl 8-methyl-4-oxo-6-(2-thienyl)-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 2939245
benzyl 8-methyl-4-oxo-6-thien-2-yl-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4458744

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 660932) is prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1.
What is the InChIKey of prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is BHVBNDGKICISCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-3-7-21-15(20)13-10(2)17-16-18(12(19)6-9-23-16)14(13)11-5-4-8-22-11/h3-5,8,14H,1,6-7,9H2,2H3.
What are the key properties of prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 660932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).