N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide

About N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide

N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 87648400) has the molecular formula C26H19F2N5O2S2 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name	N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide
PubChem CID	87648400
Molecular Formula	C26H19F2N5O2S2
Molecular Weight	535.60 g/mol
Exact Mass	535.09
IUPAC Name	N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide
SMILES	Cn1ccnc1-c1cc2nccc(Oc3ccc(N(C(=O)Cc4ccc(F)cc4)C(N)=S)cc3F)c2s1
InChI	InChI=1S/C26H19F2N5O2S2/c1-32-11-10-31-25(32)22-14-19-24(37-22)21(8-9-30-19)35-20-7-6-17(13-18(20)28)33(26(29)36)23(34)12-15-2-4-16(27)5-3-15/h2-11,13-14H,12H2,1H3,(H2,29,36)
InChIKey	OOIHAPYOFYIVNF-UHFFFAOYSA-N
XLogP	5.59
TPSA	86.27 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide (CID 87648400) is N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide is Cn1ccnc1-c1cc2nccc(Oc3ccc(N(C(=O)Cc4ccc(F)cc4)C(N)=S)cc3F)c2s1.

What is the InChIKey of N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is OOIHAPYOFYIVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O2S2/c1-32-11-10-31-25(32)22-14-19-24(37-22)21(8-9-30-19)35-20-7-6-17(13-18(20)28)33(26(29)36)23(34)12-15-2-4-16(27)5-3-15/h2-11,13-14H,12H2,1H3,(H2,29,36).

What are the key properties of N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide?

N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 535.60 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 87648400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).