4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile

C19H12N2O3S2 — CID 54678070

IUPAC4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(O)c2c(-c3ccc(-c4ccc(CO)cc4)s3)csc2[nH]c1=O
InChIInChI=1S/C19H12N2O3S2/c20-7-12-17(23)16-13(9-25-19(16)21-18(12)24)15-6-5-14(26-15)11-3-1-10(8-22)2-4-11/h1-6,9,22H,8H2,(H2,21,23,24)
InChIKeyQSWXVMVKXLDEIO-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.05
Rot. Bonds3

About 4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile

4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 54678070) has the molecular formula C19H12N2O3S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID54678070
Molecular FormulaC19H12N2O3S2
Molecular Weight380.45 g/mol
Exact Mass380.03
IUPAC Name4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(O)c2c(-c3ccc(-c4ccc(CO)cc4)s3)csc2[nH]c1=O
InChIInChI=1S/C19H12N2O3S2/c20-7-12-17(23)16-13(9-25-19(16)21-18(12)24)15-6-5-14(26-15)11-3-1-10(8-22)2-4-11/h1-6,9,22H,8H2,(H2,21,23,24)
InChIKeyQSWXVMVKXLDEIO-UHFFFAOYSA-N
XLogP4.05
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile (CID 54678070) is 4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile is N#Cc1c(O)c2c(-c3ccc(-c4ccc(CO)cc4)s3)csc2[nH]c1=O.
What is the InChIKey of 4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is QSWXVMVKXLDEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O3S2/c20-7-12-17(23)16-13(9-25-19(16)21-18(12)24)15-6-5-14(26-15)11-3-1-10(8-22)2-4-11/h1-6,9,22H,8H2,(H2,21,23,24).
What are the key properties of 4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 380.45 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 54678070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).