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

C25H22FN3O4S — CID 2095979

IUPACethyl 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O4S/c1-4-33-24(32)22-15(3)27-14(2)21(22)20(30)13-34-25-28-19-8-6-5-7-18(19)23(31)29(25)17-11-9-16(26)10-12-17/h5-12,27H,4,13H2,1-3H3
InChIKeyQYDOCSVEPWCBHN-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.62
Rot. Bonds7

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

ethyl 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2095979) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is ethyl 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2095979
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Nameethyl 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O4S/c1-4-33-24(32)22-15(3)27-14(2)21(22)20(30)13-34-25-28-19-8-6-5-7-18(19)23(31)29(25)17-11-9-16(26)10-12-17/h5-12,27H,4,13H2,1-3H3
InChIKeyQYDOCSVEPWCBHN-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 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2095979) is ethyl 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QYDOCSVEPWCBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-4-33-24(32)22-15(3)27-14(2)21(22)20(30)13-34-25-28-19-8-6-5-7-18(19)23(31)29(25)17-11-9-16(26)10-12-17/h5-12,27H,4,13H2,1-3H3.
What are the key properties of ethyl 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-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 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2095979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).