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

C20H19N3O4S — CID 6615599

IUPACethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C20H19N3O4S/c1-2-25-20(24)18-22-17(21-11-7-8-13-14(9-11)27-10-26-13)16-12-5-3-4-6-15(12)28-19(16)23-18/h7-9H,2-6,10H2,1H3,(H,21,22,23)
InChIKeyMVRVBQNPTPLDOF-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.22
Rot. Bonds4

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

ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate (PubChem CID 6615599) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
PubChem CID6615599
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Nameethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C20H19N3O4S/c1-2-25-20(24)18-22-17(21-11-7-8-13-14(9-11)27-10-26-13)16-12-5-3-4-6-15(12)28-19(16)23-18/h7-9H,2-6,10H2,1H3,(H,21,22,23)
InChIKeyMVRVBQNPTPLDOF-UHFFFAOYSA-N
XLogP4.22
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(1,3-benzodioxol-5-ylamino)-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-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 23735414
ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 40626119
ethyl 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289817
methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate
CID 18378934
ethyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41107755
2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 28853968
methyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate
CID 15595066
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 8025609
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2620669
propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate
CID 50765302
2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66597323

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate (CID 6615599) is ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc(Nc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is MVRVBQNPTPLDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-2-25-20(24)18-22-17(21-11-7-8-13-14(9-11)27-10-26-13)16-12-5-3-4-6-15(12)28-19(16)23-18/h7-9H,2-6,10H2,1H3,(H,21,22,23).
What are the key properties of ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 6615599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).