6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H16ClN3O3S — CID 135862630

IUPAC6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3ccccc3oc1=O)CC2
InChIInChI=1S/C18H16ClN3O3S/c1-26-18-20-13-6-7-22(8-11(13)16(23)21-18)9-12-15(19)10-4-2-3-5-14(10)25-17(12)24/h2-5H,6-9H2,1H3,(H,20,21,23)
InChIKeyRHVHTZTZKMAGTA-UHFFFAOYSA-N
MW389.86 g/mol
LogP2.81
Rot. Bonds3

About 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862630) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862630
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3ccccc3oc1=O)CC2
InChIInChI=1S/C18H16ClN3O3S/c1-26-18-20-13-6-7-22(8-11(13)16(23)21-18)9-12-15(19)10-4-2-3-5-14(10)25-17(12)24/h2-5H,6-9H2,1H3,(H,20,21,23)
InChIKeyRHVHTZTZKMAGTA-UHFFFAOYSA-N
XLogP2.81
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862630) is 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3ccccc3oc1=O)CC2.
What is the InChIKey of 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RHVHTZTZKMAGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-26-18-20-13-6-7-22(8-11(13)16(23)21-18)9-12-15(19)10-4-2-3-5-14(10)25-17(12)24/h2-5H,6-9H2,1H3,(H,20,21,23).
What are the key properties of 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 389.86 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).