4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile

C26H21N5O3S — CID 171638087

IUPAC4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1cc(-c2cn(C(C)C)nn2)ccc1-c1ccc(-c2csc3[nH]c(=O)c(C#N)c(O)c23)cc1
InChIInChI=1S/C26H21N5O3S/c1-14(2)31-12-21(29-30-31)17-8-9-18(22(10-17)34-3)15-4-6-16(7-5-15)20-13-35-26-23(20)24(32)19(11-27)25(33)28-26/h4-10,12-14H,1-3H3,(H2,28,32,33)
InChIKeyJTICYQLKDKOPSS-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.35
Rot. Bonds5

About 4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile

4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 171638087) has the molecular formula C26H21N5O3S and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID171638087
Molecular FormulaC26H21N5O3S
Molecular Weight483.55 g/mol
Exact Mass483.14
IUPAC Name4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1cc(-c2cn(C(C)C)nn2)ccc1-c1ccc(-c2csc3[nH]c(=O)c(C#N)c(O)c23)cc1
InChIInChI=1S/C26H21N5O3S/c1-14(2)31-12-21(29-30-31)17-8-9-18(22(10-17)34-3)15-4-6-16(7-5-15)20-13-35-26-23(20)24(32)19(11-27)25(33)28-26/h4-10,12-14H,1-3H3,(H2,28,32,33)
InChIKeyJTICYQLKDKOPSS-UHFFFAOYSA-N
XLogP5.35
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile (CID 171638087) is 4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile is COc1cc(-c2cn(C(C)C)nn2)ccc1-c1ccc(-c2csc3[nH]c(=O)c(C#N)c(O)c23)cc1.
What is the InChIKey of 4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is JTICYQLKDKOPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3S/c1-14(2)31-12-21(29-30-31)17-8-9-18(22(10-17)34-3)15-4-6-16(7-5-15)20-13-35-26-23(20)24(32)19(11-27)25(33)28-26/h4-10,12-14H,1-3H3,(H2,28,32,33).
What are the key properties of 4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 483.55 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171638087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).