methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate

C19H19N3O4S — CID 24555893

IUPACmethyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CCCn2cnc3c(C)cccc3c2=O)s1
InChIInChI=1S/C19H19N3O4S/c1-12-5-3-6-13-17(12)20-11-22(18(13)24)10-4-7-15(23)21-16-9-8-14(27-16)19(25)26-2/h3,5-6,8-9,11H,4,7,10H2,1-2H3,(H,21,23)
InChIKeyOVSNUPVQEOFKBW-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.97
Rot. Bonds6

About methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate

methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate (PubChem CID 24555893) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate
PubChem CID24555893
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Namemethyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CCCn2cnc3c(C)cccc3c2=O)s1
InChIInChI=1S/C19H19N3O4S/c1-12-5-3-6-13-17(12)20-11-22(18(13)24)10-4-7-15(23)21-16-9-8-14(27-16)19(25)26-2/h3,5-6,8-9,11H,4,7,10H2,1-2H3,(H,21,23)
InChIKeyOVSNUPVQEOFKBW-UHFFFAOYSA-N
XLogP2.97
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate (CID 24555893) is methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate is COC(=O)c1ccc(NC(=O)CCCn2cnc3c(C)cccc3c2=O)s1.
What is the InChIKey of methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate?
The InChIKey is OVSNUPVQEOFKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-12-5-3-6-13-17(12)20-11-22(18(13)24)10-4-7-15(23)21-16-9-8-14(27-16)19(25)26-2/h3,5-6,8-9,11H,4,7,10H2,1-2H3,(H,21,23).
What are the key properties of methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate?
methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 24555893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).