7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione

C12H7ClN2O2S — CID 12886727

IUPAC7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)nc2sc3ccc(Cl)cc3cc-2c1=O
InChIInChI=1S/C12H7ClN2O2S/c1-15-11(16)8-5-6-4-7(13)2-3-9(6)18-10(8)14-12(15)17/h2-5H,1H3
InChIKeyNSSIYJPKSSUHHC-UHFFFAOYSA-N
MW278.72 g/mol
LogP2.11
Rot. Bonds

About 7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione

7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione (PubChem CID 12886727) has the molecular formula C12H7ClN2O2S and a molecular weight of 278.72 g/mol. Its IUPAC name is 7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione
PubChem CID12886727
Molecular FormulaC12H7ClN2O2S
Molecular Weight278.72 g/mol
Exact Mass277.99
IUPAC Name7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)nc2sc3ccc(Cl)cc3cc-2c1=O
InChIInChI=1S/C12H7ClN2O2S/c1-15-11(16)8-5-6-4-7(13)2-3-9(6)18-10(8)14-12(15)17/h2-5H,1H3
InChIKeyNSSIYJPKSSUHHC-UHFFFAOYSA-N
XLogP2.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7-methyl-3-phenylthiochromeno[2,3-d]pyrimidine-2,4-dione
CID 12886733
2-(5-chloro-1-benzothiophen-2-yl)propan-2-ol
CID 117121243
5-chloro-2-methyl-1-benzothiophene
CID 2747689
5-chloro-2-(2,2-dimethylpropyl)-1-benzothiophene
CID 58689208
5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 115109973
(5-chloro-1-benzothiophen-2-yl)methanol
CID 23340421
sodium 5-chloro-1-benzothiophene-2-sulfinate
CID 165453756
3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one
CID 167334947
5-chloro-2-(2-methylphenyl)-1,3-benzothiazole
CID 135074846
5-chloro-2-methyl-1-benzothiophene;ethane;propane
CID 142538359
5-chloro-2-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 43305050
7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128965069

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione (CID 12886727) is 7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)nc2sc3ccc(Cl)cc3cc-2c1=O.
What is the InChIKey of 7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is NSSIYJPKSSUHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2S/c1-15-11(16)8-5-6-4-7(13)2-3-9(6)18-10(8)14-12(15)17/h2-5H,1H3.
What are the key properties of 7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione?
7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 278.72 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methylthiochromeno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 12886727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).