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

C20H15ClN2O2S — CID 15988450

IUPAC3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)chromen-2-one
SMILESCC1CCc2c(sc3nc(-c4cc5ccccc5oc4=O)nc(Cl)c23)C1
InChIInChI=1S/C20H15ClN2O2S/c1-10-6-7-12-15(8-10)26-19-16(12)17(21)22-18(23-19)13-9-11-4-2-3-5-14(11)25-20(13)24/h2-5,9-10H,6-8H2,1H3
InChIKeySPDGEZCNRZPCBM-UHFFFAOYSA-N
MW382.87 g/mol
LogP5.24
Rot. Bonds1

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

3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)chromen-2-one (PubChem CID 15988450) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)chromen-2-one
PubChem CID15988450
Molecular FormulaC20H15ClN2O2S
Molecular Weight382.87 g/mol
Exact Mass382.05
IUPAC Name3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)chromen-2-one
SMILESCC1CCc2c(sc3nc(-c4cc5ccccc5oc4=O)nc(Cl)c23)C1
InChIInChI=1S/C20H15ClN2O2S/c1-10-6-7-12-15(8-10)26-19-16(12)17(21)22-18(23-19)13-9-11-4-2-3-5-14(11)25-20(13)24/h2-5,9-10H,6-8H2,1H3
InChIKeySPDGEZCNRZPCBM-UHFFFAOYSA-N
XLogP5.24
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.87
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)chromen-2-one?
The IUPAC name of 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)chromen-2-one (CID 15988450) is 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)chromen-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)chromen-2-one?
The canonical SMILES for 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)chromen-2-one is CC1CCc2c(sc3nc(-c4cc5ccccc5oc4=O)nc(Cl)c23)C1.
What is the InChIKey of 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)chromen-2-one?
The InChIKey is SPDGEZCNRZPCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c1-10-6-7-12-15(8-10)26-19-16(12)17(21)22-18(23-19)13-9-11-4-2-3-5-14(11)25-20(13)24/h2-5,9-10H,6-8H2,1H3.
What are the key properties of 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)chromen-2-one?
3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)chromen-2-one has a molecular weight of 382.87 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 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)chromen-2-one is sourced from PubChem (CID 15988450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).