methanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate

C24H22FN3O4S2 — CID 143171705

IUPACmethanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESC=C/C=C(\C=C)CC(=O)Nc1ccc(Oc2ccnc3cc(C(=O)OC)sc23)c(F)c1.NC=S
InChIInChI=1S/C23H19FN2O4S.CH3NS/c1-4-6-14(5-2)11-21(27)26-15-7-8-18(16(24)12-15)30-19-9-10-25-17-13-20(23(28)29-3)31-22(17)19;2-1-3/h4-10,12-13H,1-2,11H2,3H3,(H,26,27);1H,(H2,2,3)/b14-6+;
InChIKeyZRRQAKBQRXOXKR-JSSTZBRYSA-N
MW499.59 g/mol
LogP5.54
Rot. Bonds8

About methanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate

methanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 143171705) has the molecular formula C24H22FN3O4S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is methanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate
PubChem CID143171705
Molecular FormulaC24H22FN3O4S2
Molecular Weight499.59 g/mol
Exact Mass499.10
IUPAC Namemethanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESC=C/C=C(\C=C)CC(=O)Nc1ccc(Oc2ccnc3cc(C(=O)OC)sc23)c(F)c1.NC=S
InChIInChI=1S/C23H19FN2O4S.CH3NS/c1-4-6-14(5-2)11-21(27)26-15-7-8-18(16(24)12-15)30-19-9-10-25-17-13-20(23(28)29-3)31-22(17)19;2-1-3/h4-10,12-13H,1-2,11H2,3H3,(H,26,27);1H,(H2,2,3)/b14-6+;
InChIKeyZRRQAKBQRXOXKR-JSSTZBRYSA-N
XLogP5.54
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide
CID 126589664
N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide
CID 126590262
N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 73309223
N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide
CID 89033146
N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
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-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide
CID 143652930
tert-butyl N-[3-fluoro-4-(2-pyridin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamate
CID 91355190
N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 58790375
N'-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
CID 56953172
7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 59864469
N'-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
CID 58790333

Frequently Asked Questions

What is the IUPAC name of methanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate (CID 143171705) is methanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate is C=C/C=C(\C=C)CC(=O)Nc1ccc(Oc2ccnc3cc(C(=O)OC)sc23)c(F)c1.NC=S.
What is the InChIKey of methanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is ZRRQAKBQRXOXKR-JSSTZBRYSA-N. The full InChI is InChI=1S/C23H19FN2O4S.CH3NS/c1-4-6-14(5-2)11-21(27)26-15-7-8-18(16(24)12-15)30-19-9-10-25-17-13-20(23(28)29-3)31-22(17)19;2-1-3/h4-10,12-13H,1-2,11H2,3H3,(H,26,27);1H,(H2,2,3)/b14-6+;.
What are the key properties of methanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate?
methanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 143171705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).