ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

C28H27N3O3S2 — CID 42771832

IUPACethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2SCCCN2C1c1ccc(NC(=O)Cc2cccs2)cc1
InChIInChI=1S/C28H27N3O3S2/c1-2-34-27(33)24-25(19-8-4-3-5-9-19)30-28-31(15-7-17-36-28)26(24)20-11-13-21(14-12-20)29-23(32)18-22-10-6-16-35-22/h3-6,8-14,16,26H,2,7,15,17-18H2,1H3,(H,29,32)
InChIKeyYUPBXDBKTGMJTM-UHFFFAOYSA-N
MW517.68 g/mol
LogP5.75
Rot. Bonds7

About ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 42771832) has the molecular formula C28H27N3O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID42771832
Molecular FormulaC28H27N3O3S2
Molecular Weight517.68 g/mol
Exact Mass517.15
IUPAC Nameethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2SCCCN2C1c1ccc(NC(=O)Cc2cccs2)cc1
InChIInChI=1S/C28H27N3O3S2/c1-2-34-27(33)24-25(19-8-4-3-5-9-19)30-28-31(15-7-17-36-28)26(24)20-11-13-21(14-12-20)29-23(32)18-22-10-6-16-35-22/h3-6,8-14,16,26H,2,7,15,17-18H2,1H3,(H,29,32)
InChIKeyYUPBXDBKTGMJTM-UHFFFAOYSA-N
XLogP5.75
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-(pentanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3276963
ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4141938
ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5010615
ethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4070576
ethyl (6R)-6-methyl-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 102000486
ethyl (6R)-8-methyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 93045876
methyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518353
ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate
CID 93107906
6-[4-[(2-methoxyacetyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5127487
ethyl (6R)-8-methyl-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518321
ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5046105
6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 3559928

Frequently Asked Questions

What is the IUPAC name of ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 42771832) is ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SCCCN2C1c1ccc(NC(=O)Cc2cccs2)cc1.
What is the InChIKey of ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is YUPBXDBKTGMJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S2/c1-2-34-27(33)24-25(19-8-4-3-5-9-19)30-28-31(15-7-17-36-28)26(24)20-11-13-21(14-12-20)29-23(32)18-22-10-6-16-35-22/h3-6,8-14,16,26H,2,7,15,17-18H2,1H3,(H,29,32).
What are the key properties of ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 517.68 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 42771832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).