methyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate

C20H18N4O3S — CID 1214282

IUPACmethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate
SMILESCCn1c(SCc2nc3ccccc3[nH]2)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C20H18N4O3S/c1-3-24-18(25)13-9-8-12(19(26)27-2)10-16(13)23-20(24)28-11-17-21-14-6-4-5-7-15(14)22-17/h4-10H,3,11H2,1-2H3,(H,21,22)
InChIKeyGIRRDQPPHNZKIS-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.37
Rot. Bonds5

About methyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate

methyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate (PubChem CID 1214282) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is methyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate
PubChem CID1214282
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Namemethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate
SMILESCCn1c(SCc2nc3ccccc3[nH]2)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C20H18N4O3S/c1-3-24-18(25)13-9-8-12(19(26)27-2)10-16(13)23-20(24)28-11-17-21-14-6-4-5-7-15(14)22-17/h4-10H,3,11H2,1-2H3,(H,21,22)
InChIKeyGIRRDQPPHNZKIS-UHFFFAOYSA-N
XLogP3.37
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate (CID 1214282) is methyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate is CCn1c(SCc2nc3ccccc3[nH]2)nc2cc(C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate?
The InChIKey is GIRRDQPPHNZKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-3-24-18(25)13-9-8-12(19(26)27-2)10-16(13)23-20(24)28-11-17-21-14-6-4-5-7-15(14)22-17/h4-10H,3,11H2,1-2H3,(H,21,22).
What are the key properties of methyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate?
methyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate has a molecular weight of 394.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 1214282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).