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

C26H25N3O2S2 — CID 16541940

IUPAC5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(C(=O)CSc2nc3scc(C4CC4)c3c(=O)n2-c2ccccc2)c(C)n1C1CC1
InChIInChI=1S/C26H25N3O2S2/c1-15-12-20(16(2)28(15)19-10-11-19)22(30)14-33-26-27-24-23(21(13-32-24)17-8-9-17)25(31)29(26)18-6-4-3-5-7-18/h3-7,12-13,17,19H,8-11,14H2,1-2H3
InChIKeyLFRDRHQAYSXOCB-UHFFFAOYSA-N
MW475.64 g/mol
LogP6.05
Rot. Bonds7

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

5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 16541940) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID16541940
Molecular FormulaC26H25N3O2S2
Molecular Weight475.64 g/mol
Exact Mass475.14
IUPAC Name5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(C(=O)CSc2nc3scc(C4CC4)c3c(=O)n2-c2ccccc2)c(C)n1C1CC1
InChIInChI=1S/C26H25N3O2S2/c1-15-12-20(16(2)28(15)19-10-11-19)22(30)14-33-26-27-24-23(21(13-32-24)17-8-9-17)25(31)29(26)18-6-4-3-5-7-18/h3-7,12-13,17,19H,8-11,14H2,1-2H3
InChIKeyLFRDRHQAYSXOCB-UHFFFAOYSA-N
XLogP6.05
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 16541923
2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 16541941
4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile
CID 46664655
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 42411723
5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 16541847
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone
CID 25370839
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 16625091
(2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 27507723
2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 16541880
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 46822986
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 4822078

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 16541940) is 5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one is Cc1cc(C(=O)CSc2nc3scc(C4CC4)c3c(=O)n2-c2ccccc2)c(C)n1C1CC1.
What is the InChIKey of 5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LFRDRHQAYSXOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c1-15-12-20(16(2)28(15)19-10-11-19)22(30)14-33-26-27-24-23(21(13-32-24)17-8-9-17)25(31)29(26)18-6-4-3-5-7-18/h3-7,12-13,17,19H,8-11,14H2,1-2H3.
What are the key properties of 5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 475.64 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16541940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).