N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

C21H22N2O3S — CID 1220585

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC
InChIInChI=1S/C21H22N2O3S/c1-25-17-10-8-14(12-18(17)26-2)9-11-20(24)23-21-16(13-22)15-6-4-3-5-7-19(15)27-21/h8-12H,3-7H2,1-2H3,(H,23,24)
InChIKeyJLBIHUBIKAOCFA-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.56
Rot. Bonds5

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 1220585) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID1220585
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC
InChIInChI=1S/C21H22N2O3S/c1-25-17-10-8-14(12-18(17)26-2)9-11-20(24)23-21-16(13-22)15-6-4-3-5-7-19(15)27-21/h8-12H,3-7H2,1-2H3,(H,23,24)
InChIKeyJLBIHUBIKAOCFA-UHFFFAOYSA-N
XLogP4.56
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1069075
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1183653
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4569283
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3524283
(Z)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 92897211
propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3649259
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 99140695
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
(E)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220609
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220608
methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1220723
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1219676

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 1220585) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is JLBIHUBIKAOCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-25-17-10-8-14(12-18(17)26-2)9-11-20(24)23-21-16(13-22)15-6-4-3-5-7-19(15)27-21/h8-12H,3-7H2,1-2H3,(H,23,24).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 382.49 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1220585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).