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

C25H22FN3O4S — CID 3285343

IUPACethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c1C
InChIInChI=1S/C25H22FN3O4S/c1-4-33-24(32)21-14(2)22(27-15(21)3)20(30)13-34-25-28-18-11-7-5-9-16(18)23(31)29(25)19-12-8-6-10-17(19)26/h5-12,27H,4,13H2,1-3H3
InChIKeyIVGORPAPPDWHDN-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.62
Rot. Bonds7

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

ethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 3285343) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is ethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID3285343
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Nameethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c1C
InChIInChI=1S/C25H22FN3O4S/c1-4-33-24(32)21-14(2)22(27-15(21)3)20(30)13-34-25-28-18-11-7-5-9-16(18)23(31)29(25)19-12-8-6-10-17(19)26/h5-12,27H,4,13H2,1-3H3
InChIKeyIVGORPAPPDWHDN-UHFFFAOYSA-N
XLogP4.62
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5015351
ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2575262
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-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3670675
ethyl 2,4-dimethyl-5-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 4075099
ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3924028
N-ethyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696020
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 3988661
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2513676
N-butyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696019
N-ethyl-2-[[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491356

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 3285343) is ethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c1C.
What is the InChIKey of ethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is IVGORPAPPDWHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-4-33-24(32)21-14(2)22(27-15(21)3)20(30)13-34-25-28-18-11-7-5-9-16(18)23(31)29(25)19-12-8-6-10-17(19)26/h5-12,27H,4,13H2,1-3H3.
What are the key properties of ethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 479.53 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3285343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).