[4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone

C17H14ClNOS — CID 174510517

IUPAC[4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESNc1csc(C2(Cl)C=CC(C(=O)c3ccccc3)=CC2)c1
InChIInChI=1S/C17H14ClNOS/c18-17(15-10-14(19)11-21-15)8-6-13(7-9-17)16(20)12-4-2-1-3-5-12/h1-8,10-11H,9,19H2
InChIKeyWMGIMTFMGONDSN-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.53
Rot. Bonds3

About [4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone

[4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone (PubChem CID 174510517) has the molecular formula C17H14ClNOS and a molecular weight of 315.83 g/mol. Its IUPAC name is [4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
PubChem CID174510517
Molecular FormulaC17H14ClNOS
Molecular Weight315.83 g/mol
Exact Mass315.05
IUPAC Name[4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESNc1csc(C2(Cl)C=CC(C(=O)c3ccccc3)=CC2)c1
InChIInChI=1S/C17H14ClNOS/c18-17(15-10-14(19)11-21-15)8-6-13(7-9-17)16(20)12-4-2-1-3-5-12/h1-8,10-11H,9,19H2
InChIKeyWMGIMTFMGONDSN-UHFFFAOYSA-N
XLogP4.53
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174486763
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174368907
butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70545585
[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 67900107
[4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 68629016
(4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 174479044
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
(4-benzoyl-4-fluorocyclohexa-1,5-dien-1-yl)-(4-hydroxyphenyl)methanone
CID 70407739

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone?
The IUPAC name of [4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone (CID 174510517) is [4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone?
The canonical SMILES for [4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone is Nc1csc(C2(Cl)C=CC(C(=O)c3ccccc3)=CC2)c1.
What is the InChIKey of [4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone?
The InChIKey is WMGIMTFMGONDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNOS/c18-17(15-10-14(19)11-21-15)8-6-13(7-9-17)16(20)12-4-2-1-3-5-12/h1-8,10-11H,9,19H2.
What are the key properties of [4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone?
[4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone has a molecular weight of 315.83 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 174510517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).