[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone

C24H21NO3S — CID 172916348

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone
SMILESCCCNc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H21NO3S/c1-2-13-25-17-7-3-15(4-8-17)23(28)22-20-12-11-19(27)14-21(20)29-24(22)16-5-9-18(26)10-6-16/h3-12,14,25-27H,2,13H2,1H3
InChIKeyGIGLPXYZZURWTH-UHFFFAOYSA-N
MW403.50 g/mol
LogP6.03
Rot. Bonds6

About [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone (PubChem CID 172916348) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone
PubChem CID172916348
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone
SMILESCCCNc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H21NO3S/c1-2-13-25-17-7-3-15(4-8-17)23(28)22-20-12-11-19(27)14-21(20)29-24(22)16-5-9-18(26)10-6-16/h3-12,14,25-27H,2,13H2,1H3
InChIKeyGIGLPXYZZURWTH-UHFFFAOYSA-N
XLogP6.03
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone (CID 172916348) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone is CCCNc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone?
The InChIKey is GIGLPXYZZURWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-2-13-25-17-7-3-15(4-8-17)23(28)22-20-12-11-19(27)14-21(20)29-24(22)16-5-9-18(26)10-6-16/h3-12,14,25-27H,2,13H2,1H3.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone has a molecular weight of 403.50 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone is sourced from PubChem (CID 172916348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).