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

C19H18N4O2S — CID 39791294

IUPAC3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2nc(Cn3cnc4sc5c(c4c3=O)CCCC5)[nH]c2c1
InChIInChI=1S/C19H18N4O2S/c1-25-11-6-7-13-14(8-11)22-16(21-13)9-23-10-20-18-17(19(23)24)12-4-2-3-5-15(12)26-18/h6-8,10H,2-5,9H2,1H3,(H,21,22)
InChIKeyPNJRGYPVBGBCST-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.27
Rot. Bonds3

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

3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 39791294) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID39791294
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2nc(Cn3cnc4sc5c(c4c3=O)CCCC5)[nH]c2c1
InChIInChI=1S/C19H18N4O2S/c1-25-11-6-7-13-14(8-11)22-16(21-13)9-23-10-20-18-17(19(23)24)12-4-2-3-5-15(12)26-18/h6-8,10H,2-5,9H2,1H3,(H,21,22)
InChIKeyPNJRGYPVBGBCST-UHFFFAOYSA-N
XLogP3.27
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]quinazolin-4-one
CID 39760818
3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-one
CID 39826453
11-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 38849760
4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 930327
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1193604
11-[(4-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 749297
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
N-(3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1091394
N-(2,5-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 17493210
3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-methoxyquinazolin-4-one
CID 39804596
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829719
3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6898268

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 39791294) is 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc2nc(Cn3cnc4sc5c(c4c3=O)CCCC5)[nH]c2c1.
What is the InChIKey of 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PNJRGYPVBGBCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-25-11-6-7-13-14(8-11)22-16(21-13)9-23-10-20-18-17(19(23)24)12-4-2-3-5-15(12)26-18/h6-8,10H,2-5,9H2,1H3,(H,21,22).
What are the key properties of 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 366.45 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 39791294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).