N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride

C28H26ClFN4O3S2 — CID 86604167

IUPACN-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride
SMILESCl.O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCCC4)sc23)c(F)c1
InChIInChI=1S/C28H25FN4O3S2.ClH/c29-20-16-19(31-28(37)32-25(34)15-18-7-3-1-4-8-18)9-10-22(20)36-23-11-12-30-21-17-24(38-26(21)23)27(35)33-13-5-2-6-14-33;/h1,3-4,7-12,16-17H,2,5-6,13-15H2,(H2,31,32,34,37);1H
InChIKeyRZUJADPGIUHYJH-UHFFFAOYSA-N
MW585.13 g/mol
LogP6.33
Rot. Bonds6

About N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride

N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride (PubChem CID 86604167) has the molecular formula C28H26ClFN4O3S2 and a molecular weight of 585.13 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride
PubChem CID86604167
Molecular FormulaC28H26ClFN4O3S2
Molecular Weight585.13 g/mol
Exact Mass584.11
IUPAC NameN-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride
SMILESCl.O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCCC4)sc23)c(F)c1
InChIInChI=1S/C28H25FN4O3S2.ClH/c29-20-16-19(31-28(37)32-25(34)15-18-7-3-1-4-8-18)9-10-22(20)36-23-11-12-30-21-17-24(38-26(21)23)27(35)33-13-5-2-6-14-33;/h1,3-4,7-12,16-17H,2,5-6,13-15H2,(H2,31,32,34,37);1H
InChIKeyRZUJADPGIUHYJH-UHFFFAOYSA-N
XLogP6.33
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.13
LogP ≤ 56.33
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

1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 87541943
N-[[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
CID 87541682
N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 73309223
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-(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-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 143455200
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 11713310
2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 87541802
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-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983252
N-[[3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983263

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride?
The IUPAC name of N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride (CID 86604167) is N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride.
What is the SMILES notation for N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride?
The canonical SMILES for N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride is Cl.O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCCC4)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride?
The InChIKey is RZUJADPGIUHYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3S2.ClH/c29-20-16-19(31-28(37)32-25(34)15-18-7-3-1-4-8-18)9-10-22(20)36-23-11-12-30-21-17-24(38-26(21)23)27(35)33-13-5-2-6-14-33;/h1,3-4,7-12,16-17H,2,5-6,13-15H2,(H2,31,32,34,37);1H.
What are the key properties of N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride?
N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride has a molecular weight of 585.13 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride is sourced from PubChem (CID 86604167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).