3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one

C18H18N4OS2 — CID 42983658

IUPAC3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCc1sc2ncnc(SCCCn3c(=O)[nH]c4ccccc43)c2c1C
InChIInChI=1S/C18H18N4OS2/c1-11-12(2)25-17-15(11)16(19-10-20-17)24-9-5-8-22-14-7-4-3-6-13(14)21-18(22)23/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,23)
InChIKeySZLVUZWMWXIWGF-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.13
Rot. Bonds5

About 3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one

3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one (PubChem CID 42983658) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one
PubChem CID42983658
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCc1sc2ncnc(SCCCn3c(=O)[nH]c4ccccc43)c2c1C
InChIInChI=1S/C18H18N4OS2/c1-11-12(2)25-17-15(11)16(19-10-20-17)24-9-5-8-22-14-7-4-3-6-13(14)21-18(22)23/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,23)
InChIKeySZLVUZWMWXIWGF-UHFFFAOYSA-N
XLogP4.13
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione
CID 1190211
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 43384938
5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine
CID 87037559
1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]pyrrolidin-2-one
CID 78885228
3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 16541537
N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide
CID 5238223
phenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate
CID 8521928
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-phenylacetohydrazide
CID 1142938
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826447
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2390487
3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one
CID 66219529

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one (CID 42983658) is 3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one is Cc1sc2ncnc(SCCCn3c(=O)[nH]c4ccccc43)c2c1C.
What is the InChIKey of 3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
The InChIKey is SZLVUZWMWXIWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-11-12(2)25-17-15(11)16(19-10-20-17)24-9-5-8-22-14-7-4-3-6-13(14)21-18(22)23/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,23).
What are the key properties of 3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one has a molecular weight of 370.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 42983658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).