methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

C24H27N3O4S2 — CID 42768333

IUPACmethyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)N2CCCSC2=N1
InChIInChI=1S/C24H27N3O4S2/c1-4-20-21(23(28)31-3)22(27-13-6-14-32-24(27)25-20)17-7-5-8-18(15-17)26-33(29,30)19-11-9-16(2)10-12-19/h5,7-12,15,22,26H,4,6,13-14H2,1-3H3
InChIKeyASBDMCRZLNYITQ-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.48
Rot. Bonds6

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

methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 42768333) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID42768333
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Namemethyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)N2CCCSC2=N1
InChIInChI=1S/C24H27N3O4S2/c1-4-20-21(23(28)31-3)22(27-13-6-14-32-24(27)25-20)17-7-5-8-18(15-17)26-33(29,30)19-11-9-16(2)10-12-19/h5,7-12,15,22,26H,4,6,13-14H2,1-3H3
InChIKeyASBDMCRZLNYITQ-UHFFFAOYSA-N
XLogP4.48
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,8-dimethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768338
ethyl 6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5226566
methyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518369
N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4132726
N,8-dimethyl-6-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768339
N,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4135725
methyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518353
N,N-diethyl-6-[3-[(4-ethylbenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4052806
ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518415
ethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92947068
8-methyl-6-[3-[(3-methylphenyl)carbamoylamino]phenyl]-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5205543
ethyl 8-methyl-6-[3-(naphthalene-2-carbonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4111968

Frequently Asked Questions

What is the IUPAC name of methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 42768333) is methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCC1=C(C(=O)OC)C(c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)N2CCCSC2=N1.
What is the InChIKey of methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is ASBDMCRZLNYITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-4-20-21(23(28)31-3)22(27-13-6-14-32-24(27)25-20)17-7-5-8-18(15-17)26-33(29,30)19-11-9-16(2)10-12-19/h5,7-12,15,22,26H,4,6,13-14H2,1-3H3.
What are the key properties of methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 42768333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).