7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C16H14ClN3O3S2 — CID 128965069

IUPAC7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cnc2c(c1=O)CCN(S(=O)(=O)c1cc3cc(Cl)ccc3s1)C2
InChIInChI=1S/C16H14ClN3O3S2/c1-19-9-18-13-8-20(5-4-12(13)16(19)21)25(22,23)15-7-10-6-11(17)2-3-14(10)24-15/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyCIAWAGAFXILBSF-UHFFFAOYSA-N
MW395.89 g/mol
LogP2.40
Rot. Bonds2

About 7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 128965069) has the molecular formula C16H14ClN3O3S2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID128965069
Molecular FormulaC16H14ClN3O3S2
Molecular Weight395.89 g/mol
Exact Mass395.02
IUPAC Name7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cnc2c(c1=O)CCN(S(=O)(=O)c1cc3cc(Cl)ccc3s1)C2
InChIInChI=1S/C16H14ClN3O3S2/c1-19-9-18-13-8-20(5-4-12(13)16(19)21)25(22,23)15-7-10-6-11(17)2-3-14(10)24-15/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyCIAWAGAFXILBSF-UHFFFAOYSA-N
XLogP2.40
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 128965069) is 7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cn1cnc2c(c1=O)CCN(S(=O)(=O)c1cc3cc(Cl)ccc3s1)C2.
What is the InChIKey of 7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CIAWAGAFXILBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S2/c1-19-9-18-13-8-20(5-4-12(13)16(19)21)25(22,23)15-7-10-6-11(17)2-3-14(10)24-15/h2-3,6-7,9H,4-5,8H2,1H3.
What are the key properties of 7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 395.89 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 128965069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).