ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate

C21H23N3O3S — CID 23735414

IUPACethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2cc(C)ccc2OC)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H23N3O3S/c1-4-27-21(25)19-23-18(22-14-11-12(2)9-10-15(14)26-3)17-13-7-5-6-8-16(13)28-20(17)24-19/h9-11H,4-8H2,1-3H3,(H,22,23,24)
InChIKeyBYJCBXCWNSHTAI-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.81
Rot. Bonds5

About ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate

ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate (PubChem CID 23735414) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
PubChem CID23735414
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Nameethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2cc(C)ccc2OC)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H23N3O3S/c1-4-27-21(25)19-23-18(22-14-11-12(2)9-10-15(14)26-3)17-13-7-5-6-8-16(13)28-20(17)24-19/h9-11H,4-8H2,1-3H3,(H,22,23,24)
InChIKeyBYJCBXCWNSHTAI-UHFFFAOYSA-N
XLogP4.81
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate with MolForge

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Related Compounds

ethyl 4-(3-methoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3630133
ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 6615599
ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate
CID 15512592
2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 3203865
N-(2-methoxy-5-methylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26721897
N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4853161
ethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 92848575
2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylphenol
CID 91965912
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 18208204
5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol
CID 4842959
N-(2-methoxy-5-methylphenyl)-2-(5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 53074214
ethyl 4-(2,5-dimethoxyanilino)quinazoline-2-carboxylate
CID 1192543

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate (CID 23735414) is ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc(Nc2cc(C)ccc2OC)c2c3c(sc2n1)CCCC3.
What is the InChIKey of ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is BYJCBXCWNSHTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-27-21(25)19-23-18(22-14-11-12(2)9-10-15(14)26-3)17-13-7-5-6-8-16(13)28-20(17)24-19/h9-11H,4-8H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 23735414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).