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

C29H28FN5O4S2 — CID 11599647

IUPAC7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyridine-2-carboxamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)NCCN4CCOCC4)sc23)c(F)c1
InChIInChI=1S/C29H28FN5O4S2/c30-21-17-20(33-29(40)34-26(36)16-19-4-2-1-3-5-19)6-7-23(21)39-24-8-9-31-22-18-25(41-27(22)24)28(37)32-10-11-35-12-14-38-15-13-35/h1-9,17-18H,10-16H2,(H,32,37)(H2,33,34,36,40)
InChIKeyZBBXLUNGBJFYSQ-UHFFFAOYSA-N
MW593.71 g/mol
LogP4.35
Rot. Bonds9

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

7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 11599647) has the molecular formula C29H28FN5O4S2 and a molecular weight of 593.71 g/mol. Its IUPAC name is 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyridine-2-carboxamide
PubChem CID11599647
Molecular FormulaC29H28FN5O4S2
Molecular Weight593.71 g/mol
Exact Mass593.16
IUPAC Name7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyridine-2-carboxamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)NCCN4CCOCC4)sc23)c(F)c1
InChIInChI=1S/C29H28FN5O4S2/c30-21-17-20(33-29(40)34-26(36)16-19-4-2-1-3-5-19)6-7-23(21)39-24-8-9-31-22-18-25(41-27(22)24)28(37)32-10-11-35-12-14-38-15-13-35/h1-9,17-18H,10-16H2,(H,32,37)(H2,33,34,36,40)
InChIKeyZBBXLUNGBJFYSQ-UHFFFAOYSA-N
XLogP4.35
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Glesatinib
CID 25181472
Thieno[3,2-b]pyridine-based inhibitor, 8a
CID 11518616
Thieno[3,2-b]pyridine-based inhibitor, 8d
CID 11533908
3-(3-Fluoro-4-{[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11540273
Thieno[3,2-b]pyridine-based inhibitor, 8b
CID 11540508
1-(4-(2-(Dimethylcarbamoyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 11540724
1-(4-(2-(Thiazol-2-yl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 11598848
3-(3-Fluoro-4-{[2-(pyrrolidin-1-ylcarbonyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11671030
N-(3-Fluoro-4-(thieno[3,2-b]pyridin-7-yloxy)phenylcarbamothioyl)-2-phenylacetamide
CID 24901699
1-(4-(2-(Methylthio)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 24901700
3-(3-Fluoro-4-{[2-(furan-2-ylcarbonyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901701
Thieno[3,2-b]pyridine-based inhibitor, 6e
CID 24901702

Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyridine-2-carboxamide (CID 11599647) is 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyridine-2-carboxamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)NCCN4CCOCC4)sc23)c(F)c1.
What is the InChIKey of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is ZBBXLUNGBJFYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4S2/c30-21-17-20(33-29(40)34-26(36)16-19-4-2-1-3-5-19)6-7-23(21)39-24-8-9-31-22-18-25(41-27(22)24)28(37)32-10-11-35-12-14-38-15-13-35/h1-9,17-18H,10-16H2,(H,32,37)(H2,33,34,36,40).
What are the key properties of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyridine-2-carboxamide?
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 593.71 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 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-(2-morpholin-4-ylethyl)thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 11599647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).