2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one

C17H16BrNO2S — CID 164928352

IUPAC2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCOc1ccc(CN2C(=O)c3c(sc(Br)c3C)C23CC3)cc1
InChIInChI=1S/C17H16BrNO2S/c1-10-13-14(22-15(10)18)17(7-8-17)19(16(13)20)9-11-3-5-12(21-2)6-4-11/h3-6H,7-9H2,1-2H3
InChIKeyICHXKMSOAKLJGO-UHFFFAOYSA-N
MW378.29 g/mol
LogP4.47
Rot. Bonds3

About 2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one

2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 164928352) has the molecular formula C17H16BrNO2S and a molecular weight of 378.29 g/mol. Its IUPAC name is 2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

Compound Name2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID164928352
Molecular FormulaC17H16BrNO2S
Molecular Weight378.29 g/mol
Exact Mass377.01
IUPAC Name2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCOc1ccc(CN2C(=O)c3c(sc(Br)c3C)C23CC3)cc1
InChIInChI=1S/C17H16BrNO2S/c1-10-13-14(22-15(10)18)17(7-8-17)19(16(13)20)9-11-3-5-12(21-2)6-4-11/h3-6H,7-9H2,1-2H3
InChIKeyICHXKMSOAKLJGO-UHFFFAOYSA-N
XLogP4.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one
CID 129087816
[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid
CID 129071561
(6S)-4,7-bis[(4-methoxyphenyl)methyl]-6-propan-2-yl-4,7-diazaspiro[2.5]octane-5,8-dione
CID 11133627
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
1-[(4-methoxyphenyl)methyl]-1,7-diazaspiro[3.4]octane-2,8-dione
CID 53474889
3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one
CID 167350481
5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
CID 172803387
7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one
CID 129087039
5'-amino-7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one
CID 129087811
tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708
5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one
CID 150086928
6-bromo-2-[(4-methoxyphenyl)methyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 174354616

Frequently Asked Questions

What is the IUPAC name of 2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
The IUPAC name of 2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one (CID 164928352) is 2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one.
What is the SMILES notation for 2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
The canonical SMILES for 2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one is COc1ccc(CN2C(=O)c3c(sc(Br)c3C)C23CC3)cc1.
What is the InChIKey of 2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is ICHXKMSOAKLJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2S/c1-10-13-14(22-15(10)18)17(7-8-17)19(16(13)20)9-11-3-5-12(21-2)6-4-11/h3-6H,7-9H2,1-2H3.
What are the key properties of 2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 378.29 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 164928352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).