3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile

C23H17ClN4O2S — CID 1037740

IUPAC3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCCOc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c23)cc1
InChIInChI=1S/C23H17ClN4O2S/c1-2-30-15-9-5-12(6-10-15)17-16(11-25)22(27)28-23-18(17)19(26)21(31-23)20(29)13-3-7-14(24)8-4-13/h3-10H,2,26H2,1H3,(H2,27,28)
InChIKeyDYUCKKSVBIIINK-UHFFFAOYSA-N
MW448.94 g/mol
LogP5.28
Rot. Bonds5

About 3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 1037740) has the molecular formula C23H17ClN4O2S and a molecular weight of 448.94 g/mol. Its IUPAC name is 3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID1037740
Molecular FormulaC23H17ClN4O2S
Molecular Weight448.94 g/mol
Exact Mass448.08
IUPAC Name3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCCOc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c23)cc1
InChIInChI=1S/C23H17ClN4O2S/c1-2-30-15-9-5-12(6-10-15)17-16(11-25)22(27)28-23-18(17)19(26)21(31-23)20(29)13-3-7-14(24)8-4-13/h3-10H,2,26H2,1H3,(H2,27,28)
InChIKeyDYUCKKSVBIIINK-UHFFFAOYSA-N
XLogP5.28
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.94
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 1037740) is 3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile is CCOc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c23)cc1.
What is the InChIKey of 3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is DYUCKKSVBIIINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2S/c1-2-30-15-9-5-12(6-10-15)17-16(11-25)22(27)28-23-18(17)19(26)21(31-23)20(29)13-3-7-14(24)8-4-13/h3-10H,2,26H2,1H3,(H2,27,28).
What are the key properties of 3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 448.94 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 1037740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).