N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide

C20H18Cl2N2OS — CID 4569283

IUPACN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESN#Cc1c(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)sc2c1CCCCCC2
InChIInChI=1S/C20H18Cl2N2OS/c21-16-9-7-13(11-17(16)22)8-10-19(25)24-20-15(12-23)14-5-3-1-2-4-6-18(14)26-20/h7-11H,1-6H2,(H,24,25)
InChIKeyYMAWDJYMLPGSBQ-UHFFFAOYSA-N
MW405.35 g/mol
LogP6.24
Rot. Bonds3

About N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 4569283) has the molecular formula C20H18Cl2N2OS and a molecular weight of 405.35 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID4569283
Molecular FormulaC20H18Cl2N2OS
Molecular Weight405.35 g/mol
Exact Mass404.05
IUPAC NameN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESN#Cc1c(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)sc2c1CCCCCC2
InChIInChI=1S/C20H18Cl2N2OS/c21-16-9-7-13(11-17(16)22)8-10-19(25)24-20-15(12-23)14-5-3-1-2-4-6-18(14)26-20/h7-11H,1-6H2,(H,24,25)
InChIKeyYMAWDJYMLPGSBQ-UHFFFAOYSA-N
XLogP6.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.35
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 92897211
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220585
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 6258614
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 99140695
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1219676
1-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)urea
CID 4161746
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 16652473
3,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 674018
(E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7659282
(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 19227059
(E)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6019967
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880661

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide (CID 4569283) is N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide is N#Cc1c(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)sc2c1CCCCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is YMAWDJYMLPGSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2OS/c21-16-9-7-13(11-17(16)22)8-10-19(25)24-20-15(12-23)14-5-3-1-2-4-6-18(14)26-20/h7-11H,1-6H2,(H,24,25).
What are the key properties of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 405.35 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 4569283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).