N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H16Cl2N2OS — CID 3981641

IUPACN-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1cc2c(s1)CCCC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2OS/c1-10(11-6-7-13(18)14(19)8-11)20-21-17(22)16-9-12-4-2-3-5-15(12)23-16/h6-9H,2-5H2,1H3,(H,21,22)
InChIKeyRMKFDTFJGWIPGS-UHFFFAOYSA-N
MW367.30 g/mol
LogP5.09
Rot. Bonds3

About N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 3981641) has the molecular formula C17H16Cl2N2OS and a molecular weight of 367.30 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID3981641
Molecular FormulaC17H16Cl2N2OS
Molecular Weight367.30 g/mol
Exact Mass366.04
IUPAC NameN-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1cc2c(s1)CCCC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2OS/c1-10(11-6-7-13(18)14(19)8-11)20-21-17(22)16-9-12-4-2-3-5-15(12)23-16/h6-9H,2-5H2,1H3,(H,21,22)
InChIKeyRMKFDTFJGWIPGS-UHFFFAOYSA-N
XLogP5.09
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.30
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463780
N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462712
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135591094
N-[1-(furan-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3910447
N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 135749613
(5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7860722
N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462335
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135847256
N,N'-bis[1-(3,4-dichlorophenyl)ethylideneamino]butanediamide
CID 3636545
2,4-dichloro-N-[(Z)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]benzamide
CID 6184678
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7947687

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 3981641) is N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(=NNC(=O)c1cc2c(s1)CCCC2)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is RMKFDTFJGWIPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2OS/c1-10(11-6-7-13(18)14(19)8-11)20-21-17(22)16-9-12-4-2-3-5-15(12)23-16/h6-9H,2-5H2,1H3,(H,21,22).
What are the key properties of N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 367.30 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3981641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).