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

C27H22FN3O4S2 — CID 56662776

IUPACN-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)C4CCCO4)sc23)c(F)c1
InChIInChI=1S/C27H22FN3O4S2/c28-18-14-17(30-27(36)31-24(32)13-16-5-2-1-3-6-16)8-9-20(18)35-22-10-11-29-19-15-23(37-26(19)22)25(33)21-7-4-12-34-21/h1-3,5-6,8-11,14-15,21H,4,7,12-13H2,(H2,30,31,32,36)
InChIKeyILEJENBOQJGTMF-UHFFFAOYSA-N
MW535.62 g/mol
LogP5.65
Rot. Bonds7

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

N-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 56662776) has the molecular formula C27H22FN3O4S2 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID56662776
Molecular FormulaC27H22FN3O4S2
Molecular Weight535.62 g/mol
Exact Mass535.10
IUPAC NameN-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)C4CCCO4)sc23)c(F)c1
InChIInChI=1S/C27H22FN3O4S2/c28-18-14-17(30-27(36)31-24(32)13-16-5-2-1-3-6-16)8-9-20(18)35-22-10-11-29-19-15-23(37-26(19)22)25(33)21-7-4-12-34-21/h1-3,5-6,8-11,14-15,21H,4,7,12-13H2,(H2,30,31,32,36)
InChIKeyILEJENBOQJGTMF-UHFFFAOYSA-N
XLogP5.65
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 56662776) is N-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)C4CCCO4)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is ILEJENBOQJGTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4S2/c28-18-14-17(30-27(36)31-24(32)13-16-5-2-1-3-6-16)8-9-20(18)35-22-10-11-29-19-15-23(37-26(19)22)25(33)21-7-4-12-34-21/h1-3,5-6,8-11,14-15,21H,4,7,12-13H2,(H2,30,31,32,36).
What are the key properties of N-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 535.62 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 56662776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).