2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H16N2O2S — CID 723220

IUPAC2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1
InChIInChI=1S/C17H16N2O2S/c1-21-11-6-4-5-10(9-11)15-18-16(20)14-12-7-2-3-8-13(12)22-17(14)19-15/h4-6,9H,2-3,7-8H2,1H3,(H,18,19,20)
InChIKeyIZXIHOHFZAFCEQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.54
Rot. Bonds2

About 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 723220) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID723220
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1
InChIInChI=1S/C17H16N2O2S/c1-21-11-6-4-5-10(9-11)15-18-16(20)14-12-7-2-3-8-13(12)22-17(14)19-15/h4-6,9H,2-3,7-8H2,1H3,(H,18,19,20)
InChIKeyIZXIHOHFZAFCEQ-UHFFFAOYSA-N
XLogP3.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-Hydroxyphenyl)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 703281
5-(4-methoxyphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 727650
5-[(4-carbamoylphenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652089
5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide
CID 59652149
5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652191
5-(benzylsulfanylmethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652211
N-[(3-methoxyphenyl)methyl]-5-[[4-(methylcarbamoyl)phenyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652260
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 69245137
3-[(E)-(4-methoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 6874813
2-(3-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 961926
5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 134155756
2-[2-(2-Methoxyphenyl)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbo xamide
CID 674573

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 723220) is 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IZXIHOHFZAFCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-21-11-6-4-5-10(9-11)15-18-16(20)14-12-7-2-3-8-13(12)22-17(14)19-15/h4-6,9H,2-3,7-8H2,1H3,(H,18,19,20).
What are the key properties of 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 312.39 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 723220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).