N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide

C20H14FN3O2S3 — CID 86604181

IUPACN-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)NC(=S)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1
InChIInChI=1S/C20H14FN3O2S3/c21-14-10-12(23-20(27)24-18(25)11-13-2-1-8-28-13)3-4-16(14)26-17-5-7-22-15-6-9-29-19(15)17/h1-10H,11H2,(H2,23,24,25,27)
InChIKeyUCOJCRFSQLLUJI-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.34
Rot. Bonds5

About N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide

N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide (PubChem CID 86604181) has the molecular formula C20H14FN3O2S3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide
PubChem CID86604181
Molecular FormulaC20H14FN3O2S3
Molecular Weight443.55 g/mol
Exact Mass443.02
IUPAC NameN-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)NC(=S)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1
InChIInChI=1S/C20H14FN3O2S3/c21-14-10-12(23-20(27)24-18(25)11-13-2-1-8-28-13)3-4-16(14)26-17-5-7-22-15-6-9-29-19(15)17/h1-10H,11H2,(H2,23,24,25,27)
InChIKeyUCOJCRFSQLLUJI-UHFFFAOYSA-N
XLogP5.34
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87765837
N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 11713310
N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983252
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 73309223
methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate
CID 89360847
N-[[3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983263
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-bis(2-methylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86604163
N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride
CID 86604167
N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;methane
CID 157330290
N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 16718407

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide (CID 86604181) is N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)NC(=S)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide?
The InChIKey is UCOJCRFSQLLUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S3/c21-14-10-12(23-20(27)24-18(25)11-13-2-1-8-28-13)3-4-16(14)26-17-5-7-22-15-6-9-29-19(15)17/h1-10H,11H2,(H2,23,24,25,27).
What are the key properties of N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide?
N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide has a molecular weight of 443.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 86604181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).