2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide

C22H17N3O2S2 — CID 11697436

IUPAC2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3ccsc23)cc1
InChIInChI=1S/C22H17N3O2S2/c26-20(14-15-4-2-1-3-5-15)25-22(28)24-16-6-8-17(9-7-16)27-19-10-12-23-18-11-13-29-21(18)19/h1-13H,14H2,(H2,24,25,26,28)
InChIKeyCCLISUOXZPWRGF-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.14
Rot. Bonds5

About 2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide

2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide (PubChem CID 11697436) has the molecular formula C22H17N3O2S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide
PubChem CID11697436
Molecular FormulaC22H17N3O2S2
Molecular Weight419.53 g/mol
Exact Mass419.08
IUPAC Name2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3ccsc23)cc1
InChIInChI=1S/C22H17N3O2S2/c26-20(14-15-4-2-1-3-5-15)25-22(28)24-16-6-8-17(9-7-16)27-19-10-12-23-18-11-13-29-21(18)19/h1-13H,14H2,(H2,24,25,26,28)
InChIKeyCCLISUOXZPWRGF-UHFFFAOYSA-N
XLogP5.14
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide (CID 11697436) is 2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3ccsc23)cc1.
What is the InChIKey of 2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide?
The InChIKey is CCLISUOXZPWRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S2/c26-20(14-15-4-2-1-3-5-15)25-22(28)24-16-6-8-17(9-7-16)27-19-10-12-23-18-11-13-29-21(18)19/h1-13H,14H2,(H2,24,25,26,28).
What are the key properties of 2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide?
2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 11697436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).