[2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone

C19H17BrFNOS — CID 91179535

IUPAC[2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)c2c(Br)sc3c2C=CCN3CC2CC2)ccc1F
InChIInChI=1S/C19H17BrFNOS/c1-11-9-13(6-7-15(11)21)17(23)16-14-3-2-8-22(10-12-4-5-12)19(14)24-18(16)20/h2-3,6-7,9,12H,4-5,8,10H2,1H3
InChIKeyCNDCRTFBYIEPME-UHFFFAOYSA-N
MW406.32 g/mol
LogP5.43
Rot. Bonds4

About [2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone

[2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone (PubChem CID 91179535) has the molecular formula C19H17BrFNOS and a molecular weight of 406.32 g/mol. Its IUPAC name is [2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone
PubChem CID91179535
Molecular FormulaC19H17BrFNOS
Molecular Weight406.32 g/mol
Exact Mass405.02
IUPAC Name[2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)c2c(Br)sc3c2C=CCN3CC2CC2)ccc1F
InChIInChI=1S/C19H17BrFNOS/c1-11-9-13(6-7-15(11)21)17(23)16-14-3-2-8-22(10-12-4-5-12)19(14)24-18(16)20/h2-3,6-7,9,12H,4-5,8,10H2,1H3
InChIKeyCNDCRTFBYIEPME-UHFFFAOYSA-N
XLogP5.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.32
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone?
The IUPAC name of [2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone (CID 91179535) is [2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for [2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone?
The canonical SMILES for [2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone is Cc1cc(C(=O)c2c(Br)sc3c2C=CCN3CC2CC2)ccc1F.
What is the InChIKey of [2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone?
The InChIKey is CNDCRTFBYIEPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNOS/c1-11-9-13(6-7-15(11)21)17(23)16-14-3-2-8-22(10-12-4-5-12)19(14)24-18(16)20/h2-3,6-7,9,12H,4-5,8,10H2,1H3.
What are the key properties of [2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone?
[2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone has a molecular weight of 406.32 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 91179535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).