[3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone

C24H16N2O2S2 — CID 139404105

IUPAC[3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
SMILESNc1ncc(-c2ccc(-c3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)s1
InChIInChI=1S/C24H16N2O2S2/c25-24-26-13-20(30-24)14-6-8-15(9-7-14)21-18-11-10-17(27)12-19(18)29-23(21)22(28)16-4-2-1-3-5-16/h1-13,27H,(H2,25,26)
InChIKeyGHIRPDQMQQRGMA-UHFFFAOYSA-N
MW428.54 g/mol
LogP6.21
Rot. Bonds4

About [3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone

[3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone (PubChem CID 139404105) has the molecular formula C24H16N2O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is [3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
PubChem CID139404105
Molecular FormulaC24H16N2O2S2
Molecular Weight428.54 g/mol
Exact Mass428.07
IUPAC Name[3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
SMILESNc1ncc(-c2ccc(-c3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)s1
InChIInChI=1S/C24H16N2O2S2/c25-24-26-13-20(30-24)14-6-8-15(9-7-14)21-18-11-10-17(27)12-19(18)29-23(21)22(28)16-4-2-1-3-5-16/h1-13,27H,(H2,25,26)
InChIKeyGHIRPDQMQQRGMA-UHFFFAOYSA-N
XLogP6.21
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
The IUPAC name of [3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone (CID 139404105) is [3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
The canonical SMILES for [3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone is Nc1ncc(-c2ccc(-c3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)s1.
What is the InChIKey of [3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
The InChIKey is GHIRPDQMQQRGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O2S2/c25-24-26-13-20(30-24)14-6-8-15(9-7-14)21-18-11-10-17(27)12-19(18)29-23(21)22(28)16-4-2-1-3-5-16/h1-13,27H,(H2,25,26).
What are the key properties of [3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
[3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone has a molecular weight of 428.54 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 139404105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).