tert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne

C25H34F3N3O3S — CID 165143292

IUPACtert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne
SMILESC#CCC.CO/C(C)=C(/C=C(C)/N=C(\N)c1csc2c1CCN(C(=O)OC(C)(C)C)C2)C(F)(F)F
InChIInChI=1S/C21H28F3N3O3S.C4H6/c1-12(9-16(13(2)29-6)21(22,23)24)26-18(25)15-11-31-17-10-27(8-7-14(15)17)19(28)30-20(3,4)5;1-3-4-2/h9,11H,7-8,10H2,1-6H3,(H2,25,26);1H,4H2,2H3/b12-9+,16-13-;
InChIKeyNHOLWHCBUMYZKV-SNUMYZFPSA-N
MW513.63 g/mol
LogP6.16
Rot. Bonds4

About tert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne

tert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne (PubChem CID 165143292) has the molecular formula C25H34F3N3O3S and a molecular weight of 513.63 g/mol. Its IUPAC name is tert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne.

Molecular Properties

Compound Nametert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne
PubChem CID165143292
Molecular FormulaC25H34F3N3O3S
Molecular Weight513.63 g/mol
Exact Mass513.23
IUPAC Nametert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne
SMILESC#CCC.CO/C(C)=C(/C=C(C)/N=C(\N)c1csc2c1CCN(C(=O)OC(C)(C)C)C2)C(F)(F)F
InChIInChI=1S/C21H28F3N3O3S.C4H6/c1-12(9-16(13(2)29-6)21(22,23)24)26-18(25)15-11-31-17-10-27(8-7-14(15)17)19(28)30-20(3,4)5;1-3-4-2/h9,11H,7-8,10H2,1-6H3,(H2,25,26);1H,4H2,2H3/b12-9+,16-13-;
InChIKeyNHOLWHCBUMYZKV-SNUMYZFPSA-N
XLogP6.16
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne?
The IUPAC name of tert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne (CID 165143292) is tert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne.
What is the SMILES notation for tert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne?
The canonical SMILES for tert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne is C#CCC.CO/C(C)=C(/C=C(C)/N=C(\N)c1csc2c1CCN(C(=O)OC(C)(C)C)C2)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne?
The InChIKey is NHOLWHCBUMYZKV-SNUMYZFPSA-N. The full InChI is InChI=1S/C21H28F3N3O3S.C4H6/c1-12(9-16(13(2)29-6)21(22,23)24)26-18(25)15-11-31-17-10-27(8-7-14(15)17)19(28)30-20(3,4)5;1-3-4-2/h9,11H,7-8,10H2,1-6H3,(H2,25,26);1H,4H2,2H3/b12-9+,16-13-;.
What are the key properties of tert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne?
tert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne has a molecular weight of 513.63 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[N'-[(2E,4Z)-5-methoxy-4-(trifluoromethyl)hexa-2,4-dien-2-yl]carbamimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;but-1-yne is sourced from PubChem (CID 165143292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).