ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C24H27N3O4S — CID 41485826

IUPACethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c1C
InChIInChI=1S/C24H27N3O4S/c1-4-31-23(30)21-14(2)20(15(3)25-21)19(28)13-32-24-26-18-12-8-7-11-17(18)22(29)27(24)16-9-5-6-10-16/h7-8,11-12,16,25H,4-6,9-10,13H2,1-3H3
InChIKeyOKTYRKTXMARVAH-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.61
Rot. Bonds7

About ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 41485826) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID41485826
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Nameethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c1C
InChIInChI=1S/C24H27N3O4S/c1-4-31-23(30)21-14(2)20(15(3)25-21)19(28)13-32-24-26-18-12-8-7-11-17(18)22(29)27(24)16-9-5-6-10-16/h7-8,11-12,16,25H,4-6,9-10,13H2,1-3H3
InChIKeyOKTYRKTXMARVAH-UHFFFAOYSA-N
XLogP4.61
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 41485826) is ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c1C.
What is the InChIKey of ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is OKTYRKTXMARVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-4-31-23(30)21-14(2)20(15(3)25-21)19(28)13-32-24-26-18-12-8-7-11-17(18)22(29)27(24)16-9-5-6-10-16/h7-8,11-12,16,25H,4-6,9-10,13H2,1-3H3.
What are the key properties of ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 41485826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).