7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide

C27H24FN5O4S2 — CID 87546840

IUPAC7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)NC4CNCCO4)sc23)c(F)c1
InChIInChI=1S/C27H24FN5O4S2/c28-18-13-17(31-27(38)32-23(34)12-16-4-2-1-3-5-16)6-7-20(18)37-21-8-9-30-19-14-22(39-25(19)21)26(35)33-24-15-29-10-11-36-24/h1-9,13-14,24,29H,10-12,15H2,(H,33,35)(H2,31,32,34,38)
InChIKeyBOMOBFRCGZECII-UHFFFAOYSA-N
MW565.65 g/mol
LogP3.96
Rot. Bonds7

About 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide

7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide (PubChem CID 87546840) has the molecular formula C27H24FN5O4S2 and a molecular weight of 565.65 g/mol. Its IUPAC name is 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide
PubChem CID87546840
Molecular FormulaC27H24FN5O4S2
Molecular Weight565.65 g/mol
Exact Mass565.13
IUPAC Name7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)NC4CNCCO4)sc23)c(F)c1
InChIInChI=1S/C27H24FN5O4S2/c28-18-13-17(31-27(38)32-23(34)12-16-4-2-1-3-5-16)6-7-20(18)37-21-8-9-30-19-14-22(39-25(19)21)26(35)33-24-15-29-10-11-36-24/h1-9,13-14,24,29H,10-12,15H2,(H,33,35)(H2,31,32,34,38)
InChIKeyBOMOBFRCGZECII-UHFFFAOYSA-N
XLogP3.96
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 73309223
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
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,N-bis(2-methylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86604163
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
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
N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride
CID 87541808
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-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87541383
N-[[3-fluoro-4-[2-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87541985

Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide (CID 87546840) is 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)NC4CNCCO4)sc23)c(F)c1.
What is the InChIKey of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is BOMOBFRCGZECII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4S2/c28-18-13-17(31-27(38)32-23(34)12-16-4-2-1-3-5-16)6-7-20(18)37-21-8-9-30-19-14-22(39-25(19)21)26(35)33-24-15-29-10-11-36-24/h1-9,13-14,24,29H,10-12,15H2,(H,33,35)(H2,31,32,34,38).
What are the key properties of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide?
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 565.65 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 87546840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).