2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C29H23F2N3O2S2 — CID 2241411

IUPAC2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2cc(C)n(-c3cc(F)ccc3F)c2C)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C29H23F2N3O2S2/c1-4-12-33-28(36)26-22(19-8-6-5-7-9-19)15-37-27(26)32-29(33)38-16-25(35)21-13-17(2)34(18(21)3)24-14-20(30)10-11-23(24)31/h4-11,13-15H,1,12,16H2,2-3H3
InChIKeyPSGZDWBROXFCIL-UHFFFAOYSA-N
MW547.65 g/mol
LogP6.97
Rot. Bonds8

About 2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2241411) has the molecular formula C29H23F2N3O2S2 and a molecular weight of 547.65 g/mol. Its IUPAC name is 2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID2241411
Molecular FormulaC29H23F2N3O2S2
Molecular Weight547.65 g/mol
Exact Mass547.12
IUPAC Name2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2cc(C)n(-c3cc(F)ccc3F)c2C)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C29H23F2N3O2S2/c1-4-12-33-28(36)26-22(19-8-6-5-7-9-19)15-37-27(26)32-29(33)38-16-25(35)21-13-17(2)34(18(21)3)24-14-20(30)10-11-23(24)31/h4-11,13-15H,1,12,16H2,2-3H3
InChIKeyPSGZDWBROXFCIL-UHFFFAOYSA-N
XLogP6.97
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2999094
3-(3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)-N-(thien-2-ylmethyl)propanamide
CID 3241329
2-methyl-1-[3-[methyl(thiophene-2-carbonyl)amino]propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 89946662
3-Allyl-2-({2-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-YL]-2-oxoethyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3H)-one
CID 1554266
3-allyl-2-((2-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)thio)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 2132623
2-[2-[1-(3-Methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2562738
2-[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3597572
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3935680
3-(2-Methylprop-2-enyl)-2-(2-oxo-2-pyridin-4-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 127032503
3-(2-Methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 127032504
2-methyl-1-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 89946562
5-(4-fluorophenyl)-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 1278672

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2241411) is 2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2cc(C)n(-c3cc(F)ccc3F)c2C)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is PSGZDWBROXFCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O2S2/c1-4-12-33-28(36)26-22(19-8-6-5-7-9-19)15-37-27(26)32-29(33)38-16-25(35)21-13-17(2)34(18(21)3)24-14-20(30)10-11-23(24)31/h4-11,13-15H,1,12,16H2,2-3H3.
What are the key properties of 2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 547.65 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2241411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).