3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one

C27H22ClN3O3S — CID 2410009

IUPAC3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)c(C)n1Cc1ccco1
InChIInChI=1S/C27H22ClN3O3S/c1-17-14-21(18(2)30(17)15-19-8-7-13-34-19)25(32)16-35-27-29-23-11-5-3-9-20(23)26(33)31(27)24-12-6-4-10-22(24)28/h3-14H,15-16H2,1-2H3
InChIKeyNJQCJIROIFSKHJ-UHFFFAOYSA-N
MW504.01 g/mol
LogP6.07
Rot. Bonds7

About 3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one

3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 2410009) has the molecular formula C27H22ClN3O3S and a molecular weight of 504.01 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID2410009
Molecular FormulaC27H22ClN3O3S
Molecular Weight504.01 g/mol
Exact Mass503.11
IUPAC Name3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)c(C)n1Cc1ccco1
InChIInChI=1S/C27H22ClN3O3S/c1-17-14-21(18(2)30(17)15-19-8-7-13-34-19)25(32)16-35-27-29-23-11-5-3-9-20(23)26(33)31(27)24-12-6-4-10-22(24)28/h3-14H,15-16H2,1-2H3
InChIKeyNJQCJIROIFSKHJ-UHFFFAOYSA-N
XLogP6.07
TPSA70.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.01
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 3913601
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
CID 4854261
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3630948
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2084447
2-(2-fluorophenyl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7484372
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7416431
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2358352
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4261668
3-(3-chloro-4-fluorophenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3989691
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819863
2-(2-chlorophenoxy)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7815844

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one (CID 2410009) is 3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)c(C)n1Cc1ccco1.
What is the InChIKey of 3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is NJQCJIROIFSKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3S/c1-17-14-21(18(2)30(17)15-19-8-7-13-34-19)25(32)16-35-27-29-23-11-5-3-9-20(23)26(33)31(27)24-12-6-4-10-22(24)28/h3-14H,15-16H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 504.01 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2410009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).