(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide

C28H34N4O4S — CID 144927825

IUPAC(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide
SMILESC=C(/C=c1/ccc(-c2ccc(/C(C)=C(\C#N)C(=O)NCC(O)CO)s2)cc1=C)NCCN1CCOCC1
InChIInChI=1S/C28H34N4O4S/c1-19-14-23(5-4-22(19)15-20(2)30-8-9-32-10-12-36-13-11-32)27-7-6-26(37-27)21(3)25(16-29)28(35)31-17-24(34)18-33/h4-7,14-15,24,30,33-34H,1-2,8-13,17-18H2,3H3,(H,31,35)/b22-15-,25-21+
InChIKeyKSYPXWGSFXFMJS-YCYAQFAISA-N
MW522.67 g/mol
LogP0.81
Rot. Bonds11

About (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide

(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide (PubChem CID 144927825) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide
PubChem CID144927825
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide
SMILESC=C(/C=c1/ccc(-c2ccc(/C(C)=C(\C#N)C(=O)NCC(O)CO)s2)cc1=C)NCCN1CCOCC1
InChIInChI=1S/C28H34N4O4S/c1-19-14-23(5-4-22(19)15-20(2)30-8-9-32-10-12-36-13-11-32)27-7-6-26(37-27)21(3)25(16-29)28(35)31-17-24(34)18-33/h4-7,14-15,24,30,33-34H,1-2,8-13,17-18H2,3H3,(H,31,35)/b22-15-,25-21+
InChIKeyKSYPXWGSFXFMJS-YCYAQFAISA-N
XLogP0.81
TPSA117.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide (CID 144927825) is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide is C=C(/C=c1/ccc(-c2ccc(/C(C)=C(\C#N)C(=O)NCC(O)CO)s2)cc1=C)NCCN1CCOCC1.
What is the InChIKey of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide?
The InChIKey is KSYPXWGSFXFMJS-YCYAQFAISA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-19-14-23(5-4-22(19)15-20(2)30-8-9-32-10-12-36-13-11-32)27-7-6-26(37-27)21(3)25(16-29)28(35)31-17-24(34)18-33/h4-7,14-15,24,30,33-34H,1-2,8-13,17-18H2,3H3,(H,31,35)/b22-15-,25-21+.
What are the key properties of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide?
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide has a molecular weight of 522.67 g/mol, XLogP of 0.81, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide is sourced from PubChem (CID 144927825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).