7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide

C25H22FN5O3S2 — CID 141297100

IUPAC7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESNCCN(C(=S)NC(=O)Cc1ccccc1)c1ccc(Oc2ccnc3cc(C(N)=O)sc23)c(F)c1
InChIInChI=1S/C25H22FN5O3S2/c26-17-13-16(31(11-9-27)25(35)30-22(32)12-15-4-2-1-3-5-15)6-7-19(17)34-20-8-10-29-18-14-21(24(28)33)36-23(18)20/h1-8,10,13-14H,9,11-12,27H2,(H2,28,33)(H,30,32,35)
InChIKeyFBAOYXPABVGUTA-UHFFFAOYSA-N
MW523.62 g/mol
LogP3.74
Rot. Bonds8

About 7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide

7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 141297100) has the molecular formula C25H22FN5O3S2 and a molecular weight of 523.62 g/mol. Its IUPAC name is 7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID141297100
Molecular FormulaC25H22FN5O3S2
Molecular Weight523.62 g/mol
Exact Mass523.11
IUPAC Name7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESNCCN(C(=S)NC(=O)Cc1ccccc1)c1ccc(Oc2ccnc3cc(C(N)=O)sc23)c(F)c1
InChIInChI=1S/C25H22FN5O3S2/c26-17-13-16(31(11-9-27)25(35)30-22(32)12-15-4-2-1-3-5-15)6-7-19(17)34-20-8-10-29-18-14-21(24(28)33)36-23(18)20/h1-8,10,13-14H,9,11-12,27H2,(H2,28,33)(H,30,32,35)
InChIKeyFBAOYXPABVGUTA-UHFFFAOYSA-N
XLogP3.74
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid
CID 87546784
N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 73309223
4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 141329247
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-bis(2-methylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86604163
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide
CID 11443521
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-(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-[[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
CID 87541682
1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 87541943
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide
CID 87546840
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 11713310

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide (CID 141297100) is 7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide is NCCN(C(=S)NC(=O)Cc1ccccc1)c1ccc(Oc2ccnc3cc(C(N)=O)sc23)c(F)c1.
What is the InChIKey of 7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is FBAOYXPABVGUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3S2/c26-17-13-16(31(11-9-27)25(35)30-22(32)12-15-4-2-1-3-5-15)6-7-19(17)34-20-8-10-29-18-14-21(24(28)33)36-23(18)20/h1-8,10,13-14H,9,11-12,27H2,(H2,28,33)(H,30,32,35).
What are the key properties of 7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide?
7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 523.62 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 141297100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).