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

C27H27N3O7S — CID 98355361

IUPACethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)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(OC)cc3)=CC(=O)N2[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C27H27N3O7S/c1-6-37-26(33)22-15(2)28-27-30(23(22)18-8-7-9-19(35-4)24(18)36-5)21(31)14-20(38-27)25(32)29-16-10-12-17(34-3)13-11-16/h7-14,23H,6H2,1-5H3,(H,29,32)/t23-/m0/s1
InChIKeyNPTANMUBZIYMEV-QHCPKHFHSA-N
MW537.59 g/mol
LogP4.06
Rot. Bonds8

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

ethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 98355361) has the molecular formula C27H27N3O7S and a molecular weight of 537.59 g/mol. Its IUPAC name is ethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID98355361
Molecular FormulaC27H27N3O7S
Molecular Weight537.59 g/mol
Exact Mass537.16
IUPAC Nameethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)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(OC)cc3)=CC(=O)N2[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C27H27N3O7S/c1-6-37-26(33)22-15(2)28-27-30(23(22)18-8-7-9-19(35-4)24(18)36-5)21(31)14-20(38-27)25(32)29-16-10-12-17(34-3)13-11-16/h7-14,23H,6H2,1-5H3,(H,29,32)/t23-/m0/s1
InChIKeyNPTANMUBZIYMEV-QHCPKHFHSA-N
XLogP4.06
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
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 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide
CID 17382258
ethyl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1238082
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
ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 170835993
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
methyl (2R,5S)-5-(2,5-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27304843
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

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 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) is ethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for ethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)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(OC)cc3)=CC(=O)N2[C@H]1c1cccc(OC)c1OC.
What is the InChIKey of ethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is NPTANMUBZIYMEV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N3O7S/c1-6-37-26(33)22-15(2)28-27-30(23(22)18-8-7-9-19(35-4)24(18)36-5)21(31)14-20(38-27)25(32)29-16-10-12-17(34-3)13-11-16/h7-14,23H,6H2,1-5H3,(H,29,32)/t23-/m0/s1.
What are the key properties of ethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
ethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 537.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 98355361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).