3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one

C21H17ClN2O3S — CID 15988432

IUPAC3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one
SMILESCOc1ccc2cc(-c3nc(Cl)c4c5c(sc4n3)CC(C)CC5)c(=O)oc2c1
InChIInChI=1S/C21H17ClN2O3S/c1-10-3-6-13-16(7-10)28-20-17(13)18(22)23-19(24-20)14-8-11-4-5-12(26-2)9-15(11)27-21(14)25/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyYQKKOPAMJXHSLQ-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.25
Rot. Bonds2

About 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one

3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one (PubChem CID 15988432) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one
PubChem CID15988432
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one
SMILESCOc1ccc2cc(-c3nc(Cl)c4c5c(sc4n3)CC(C)CC5)c(=O)oc2c1
InChIInChI=1S/C21H17ClN2O3S/c1-10-3-6-13-16(7-10)28-20-17(13)18(22)23-19(24-20)14-8-11-4-5-12(26-2)9-15(11)27-21(14)25/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyYQKKOPAMJXHSLQ-UHFFFAOYSA-N
XLogP5.25
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one?
The IUPAC name of 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one (CID 15988432) is 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one.
What is the SMILES notation for 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one?
The canonical SMILES for 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one is COc1ccc2cc(-c3nc(Cl)c4c5c(sc4n3)CC(C)CC5)c(=O)oc2c1.
What is the InChIKey of 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one?
The InChIKey is YQKKOPAMJXHSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-10-3-6-13-16(7-10)28-20-17(13)18(22)23-19(24-20)14-8-11-4-5-12(26-2)9-15(11)27-21(14)25/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one?
3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one has a molecular weight of 412.90 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one is sourced from PubChem (CID 15988432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).