(E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid

C19H17N3O3S — CID 6016372

IUPAC(E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid
SMILESN#Cc1c(NC(=O)/C=C/C(=O)O)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C19H17N3O3S/c20-10-15-14-8-9-22(11-13-4-2-1-3-5-13)12-16(14)26-19(15)21-17(23)6-7-18(24)25/h1-7H,8-9,11-12H2,(H,21,23)(H,24,25)/b7-6+
InChIKeyOIOSNUJQWHDZQD-VOTSOKGWSA-N
MW367.43 g/mol
LogP2.76
Rot. Bonds5

About (E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 6016372) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is (E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID6016372
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name(E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid
SMILESN#Cc1c(NC(=O)/C=C/C(=O)O)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C19H17N3O3S/c20-10-15-14-8-9-22(11-13-4-2-1-3-5-13)12-16(14)26-19(15)21-17(23)6-7-18(24)25/h1-7H,8-9,11-12H2,(H,21,23)(H,24,25)/b7-6+
InChIKeyOIOSNUJQWHDZQD-VOTSOKGWSA-N
XLogP2.76
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid (CID 6016372) is (E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid is N#Cc1c(NC(=O)/C=C/C(=O)O)sc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of (E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is OIOSNUJQWHDZQD-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H17N3O3S/c20-10-15-14-8-9-22(11-13-4-2-1-3-5-13)12-16(14)26-19(15)21-17(23)6-7-18(24)25/h1-7H,8-9,11-12H2,(H,21,23)(H,24,25)/b7-6+.
What are the key properties of (E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 367.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6016372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).