2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

C25H27N3O3S2 — CID 2562738

IUPAC2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCOCCCn1c(C)cc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)c1C
InChIInChI=1S/C25H27N3O3S2/c1-16-13-19(17(2)28(16)11-8-12-31-4)21(29)15-33-25-26-23-22(24(30)27(25)3)20(14-32-23)18-9-6-5-7-10-18/h5-7,9-10,13-14H,8,11-12,15H2,1-4H3
InChIKeyDCJWBDMSMVNLQO-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.09
Rot. Bonds9

About 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2562738) has the molecular formula C25H27N3O3S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID2562738
Molecular FormulaC25H27N3O3S2
Molecular Weight481.64 g/mol
Exact Mass481.15
IUPAC Name2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCOCCCn1c(C)cc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)c1C
InChIInChI=1S/C25H27N3O3S2/c1-16-13-19(17(2)28(16)11-8-12-31-4)21(29)15-33-25-26-23-22(24(30)27(25)3)20(14-32-23)18-9-6-5-7-10-18/h5-7,9-10,13-14H,8,11-12,15H2,1-4H3
InChIKeyDCJWBDMSMVNLQO-UHFFFAOYSA-N
XLogP5.09
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one
CID 4363933
3-(2,5-Dimethylpyrrol-1-yl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 703898
3-(2-Methoxyethyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 2081424
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
2-[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2999925
3-(3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)-N-(thien-2-ylmethyl)propanamide
CID 3241329
3-(1-Methoxypropan-2-yl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3919206
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-(2,5-Dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 705278
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-(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
2-[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 2999023

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is COCCCn1c(C)cc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)c1C.
What is the InChIKey of 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DCJWBDMSMVNLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S2/c1-16-13-19(17(2)28(16)11-8-12-31-4)21(29)15-33-25-26-23-22(24(30)27(25)3)20(14-32-23)18-9-6-5-7-10-18/h5-7,9-10,13-14H,8,11-12,15H2,1-4H3.
What are the key properties of 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 481.64 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2562738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).