(E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C21H18N2O2S — CID 1073589

IUPAC(E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCCOc1ccc2ccccc2c1/C=C(\C#N)C(=O)NCc1cccs1
InChIInChI=1S/C21H18N2O2S/c1-2-25-20-10-9-15-6-3-4-8-18(15)19(20)12-16(13-22)21(24)23-14-17-7-5-11-26-17/h3-12H,2,14H2,1H3,(H,23,24)/b16-12+
InChIKeyLIKUMLUPXXDHRW-FOWTUZBSSA-N
MW362.45 g/mol
LogP4.52
Rot. Bonds6

About (E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 1073589) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID1073589
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name(E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCCOc1ccc2ccccc2c1/C=C(\C#N)C(=O)NCc1cccs1
InChIInChI=1S/C21H18N2O2S/c1-2-25-20-10-9-15-6-3-4-8-18(15)19(20)12-16(13-22)21(24)23-14-17-7-5-11-26-17/h3-12H,2,14H2,1H3,(H,23,24)/b16-12+
InChIKeyLIKUMLUPXXDHRW-FOWTUZBSSA-N
XLogP4.52
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[2-[7-(1-benzothiophen-3-yl)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]acetamide
CID 53238412
N-[2-(7-{4-[3-(2-Acetylaminoethyl)benzo[b]thiophen-5-yloxy]butoxy}naphthalen-1-yl)ethyl]acetamide
CID 18360658
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methoxynaphthalene-2-carboxamide
CID 4883071
2-Thiophenecarboxamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-
CID 3071645
2-(7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 3385224
N-[(4-methoxyphenyl)methyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 16010416
2-(5,8-dimethyl-7-propoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 44423267
(2R)-2-[(2R)-5,8-dimethyl-7-propoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 155534190
2-[(2R)-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 71161328
5-(2-aminoethoxy)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide
CID 169494205
5-(2-aminoethoxy)-2-methyl-N-[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]benzamide
CID 177380703
trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium
CID 177380705

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 1073589) is (E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide is CCOc1ccc2ccccc2c1/C=C(\C#N)C(=O)NCc1cccs1.
What is the InChIKey of (E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is LIKUMLUPXXDHRW-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-2-25-20-10-9-15-6-3-4-8-18(15)19(20)12-16(13-22)21(24)23-14-17-7-5-11-26-17/h3-12H,2,14H2,1H3,(H,23,24)/b16-12+.
What are the key properties of (E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 362.45 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 1073589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).