[3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate

C21H18N2O3S2 — CID 4770698

IUPAC[3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1cccc(C2NC(=O)c3c(sc4c3CCCC4)N2)c1)c1cccs1
InChIInChI=1S/C21H18N2O3S2/c24-19-17-14-7-1-2-8-15(14)28-20(17)23-18(22-19)12-5-3-6-13(11-12)26-21(25)16-9-4-10-27-16/h3-6,9-11,18,23H,1-2,7-8H2,(H,22,24)
InChIKeyVWRXXXHAPGLJTR-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.76
Rot. Bonds3

About [3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate

[3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate (PubChem CID 4770698) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate
PubChem CID4770698
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name[3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1cccc(C2NC(=O)c3c(sc4c3CCCC4)N2)c1)c1cccs1
InChIInChI=1S/C21H18N2O3S2/c24-19-17-14-7-1-2-8-15(14)28-20(17)23-18(22-19)12-5-3-6-13(11-12)26-21(25)16-9-4-10-27-16/h3-6,9-11,18,23H,1-2,7-8H2,(H,22,24)
InChIKeyVWRXXXHAPGLJTR-UHFFFAOYSA-N
XLogP4.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(2S,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate
CID 26876324
[3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate
CID 40873501
ethyl (5S)-3-oxo-5-[3-(thiophene-2-carbonyloxy)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 40874530
2-(3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3518448
[4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate
CID 3770793
(2R)-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719668
[3-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] benzoate
CID 3736632
[3-[(2S,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] benzoate
CID 40873521
[2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate
CID 40873492
methyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate
CID 958026
[3-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate
CID 3779473
[3-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate
CID 26876222

Frequently Asked Questions

What is the IUPAC name of [3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate (CID 4770698) is [3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate is O=C(Oc1cccc(C2NC(=O)c3c(sc4c3CCCC4)N2)c1)c1cccs1.
What is the InChIKey of [3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate?
The InChIKey is VWRXXXHAPGLJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c24-19-17-14-7-1-2-8-15(14)28-20(17)23-18(22-19)12-5-3-6-13(11-12)26-21(25)16-9-4-10-27-16/h3-6,9-11,18,23H,1-2,7-8H2,(H,22,24).
What are the key properties of [3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate?
[3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 4770698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).