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

C22H25N3O5S — CID 2575262

IUPACethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)c1C
InChIInChI=1S/C22H25N3O5S/c1-4-30-21(29)18-13(2)19(23-14(18)3)17(27)12-31-22-24-16-9-6-5-8-15(16)20(28)25(22)10-7-11-26/h5-6,8-9,23,26H,4,7,10-12H2,1-3H3
InChIKeyRQNDMOJREPFLGZ-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.88
Rot. Bonds9

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

ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2575262) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2575262
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Nameethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)c1C
InChIInChI=1S/C22H25N3O5S/c1-4-30-21(29)18-13(2)19(23-14(18)3)17(27)12-31-22-24-16-9-6-5-8-15(16)20(28)25(22)10-7-11-26/h5-6,8-9,23,26H,4,7,10-12H2,1-3H3
InChIKeyRQNDMOJREPFLGZ-UHFFFAOYSA-N
XLogP2.88
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3285343
ethyl 5-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5015351
ethyl 2,4-dimethyl-5-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 4075099
ethyl 5-[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24524485
ethyl 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41485826
ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3924028
ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3438338
3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4813760
2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 18195313
ethyl 2,4-dimethyl-5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
CID 4817228
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2575262) is ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)c1C.
What is the InChIKey of ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is RQNDMOJREPFLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-4-30-21(29)18-13(2)19(23-14(18)3)17(27)12-31-22-24-16-9-6-5-8-15(16)20(28)25(22)10-7-11-26/h5-6,8-9,23,26H,4,7,10-12H2,1-3H3.
What are the key properties of ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2575262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).