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

C30H29N3O4S — CID 4141938

IUPACethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2SCCCN2C1c1ccc(NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C30H29N3O4S/c1-2-36-29(35)26-27(21-10-5-3-6-11-21)32-30-33(18-9-19-38-30)28(26)22-14-16-23(17-15-22)31-25(34)20-37-24-12-7-4-8-13-24/h3-8,10-17,28H,2,9,18-20H2,1H3,(H,31,34)
InChIKeySNGBSJGTZQFLRK-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.53
Rot. Bonds8

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

ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 4141938) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID4141938
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Nameethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2SCCCN2C1c1ccc(NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C30H29N3O4S/c1-2-36-29(35)26-27(21-10-5-3-6-11-21)32-30-33(18-9-19-38-30)28(26)22-14-16-23(17-15-22)31-25(34)20-37-24-12-7-4-8-13-24/h3-8,10-17,28H,2,9,18-20H2,1H3,(H,31,34)
InChIKeySNGBSJGTZQFLRK-UHFFFAOYSA-N
XLogP5.53
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-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-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5010615
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
ethyl (6R)-6-methyl-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 102000486
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
6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768299
ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5046105
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
6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 3559928
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
2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5060053

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 4141938) is ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SCCCN2C1c1ccc(NC(=O)COc2ccccc2)cc1.
What is the InChIKey of ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is SNGBSJGTZQFLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-2-36-29(35)26-27(21-10-5-3-6-11-21)32-30-33(18-9-19-38-30)28(26)22-14-16-23(17-15-22)31-25(34)20-37-24-12-7-4-8-13-24/h3-8,10-17,28H,2,9,18-20H2,1H3,(H,31,34).
What are the key properties of ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 527.65 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 4141938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).