ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

C29H29N3O8S — CID 17118432

IUPACethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccc(C(=O)OCC)cc3)=CC(=O)N2C1c1cccc(OC)c1OC
InChIInChI=1S/C29H29N3O8S/c1-6-39-27(35)17-11-13-18(14-12-17)31-26(34)21-15-22(33)32-24(19-9-8-10-20(37-4)25(19)38-5)23(28(36)40-7-2)16(3)30-29(32)41-21/h8-15,24H,6-7H2,1-5H3,(H,31,34)
InChIKeyJSTPRBFALAFLCJ-UHFFFAOYSA-N
MW579.63 g/mol
LogP4.23
Rot. Bonds9

About ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 17118432) has the molecular formula C29H29N3O8S and a molecular weight of 579.63 g/mol. Its IUPAC name is ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID17118432
Molecular FormulaC29H29N3O8S
Molecular Weight579.63 g/mol
Exact Mass579.17
IUPAC Nameethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccc(C(=O)OCC)cc3)=CC(=O)N2C1c1cccc(OC)c1OC
InChIInChI=1S/C29H29N3O8S/c1-6-39-27(35)17-11-13-18(14-12-17)31-26(34)21-15-22(33)32-24(19-9-8-10-20(37-4)25(19)38-5)23(28(36)40-7-2)16(3)30-29(32)41-21/h8-15,24H,6-7H2,1-5H3,(H,31,34)
InChIKeyJSTPRBFALAFLCJ-UHFFFAOYSA-N
XLogP4.23
TPSA132.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate with MolForge

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Related Compounds

ethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 98355361
7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
CID 1301747
methyl 6-(2,3-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4058992
ethyl (5R)-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 100818522
ethyl (5R)-5-(4-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126384127
2-methoxyethyl 5-(2,3-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830646
ethyl (5R)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98358098
2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830648
2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126017205
ethyl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1238082
ethyl (5R)-5-[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126385244
ethyl 4-[(3,5-dimethoxy-4-methylbenzoyl)amino]benzoate
CID 2677147

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 17118432) is ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccc(C(=O)OCC)cc3)=CC(=O)N2C1c1cccc(OC)c1OC.
What is the InChIKey of ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is JSTPRBFALAFLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O8S/c1-6-39-27(35)17-11-13-18(14-12-17)31-26(34)21-15-22(33)32-24(19-9-8-10-20(37-4)25(19)38-5)23(28(36)40-7-2)16(3)30-29(32)41-21/h8-15,24H,6-7H2,1-5H3,(H,31,34).
What are the key properties of ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 579.63 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 17118432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).