5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene

C17H17ClOS — CID 166024020

IUPAC5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene
SMILESCOc1cccc(C#Cc2cc(C(C)(C)C)sc2Cl)c1
InChIInChI=1S/C17H17ClOS/c1-17(2,3)15-11-13(16(18)20-15)9-8-12-6-5-7-14(10-12)19-4/h5-7,10-11H,1-4H3
InChIKeyYZPRGFKNVVEIKI-UHFFFAOYSA-N
MW304.84 g/mol
LogP5.11
Rot. Bonds1

About 5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene

5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene (PubChem CID 166024020) has the molecular formula C17H17ClOS and a molecular weight of 304.84 g/mol. Its IUPAC name is 5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene.

Molecular Properties

Compound Name5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene
PubChem CID166024020
Molecular FormulaC17H17ClOS
Molecular Weight304.84 g/mol
Exact Mass304.07
IUPAC Name5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene
SMILESCOc1cccc(C#Cc2cc(C(C)(C)C)sc2Cl)c1
InChIInChI=1S/C17H17ClOS/c1-17(2,3)15-11-13(16(18)20-15)9-8-12-6-5-7-14(10-12)19-4/h5-7,10-11H,1-4H3
InChIKeyYZPRGFKNVVEIKI-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.84
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene
CID 153398149
3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine
CID 153398163
4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine
CID 167639187
2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
CID 171920371
3-chloro-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 67047870
2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine
CID 53391604
2-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 171920267
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene?
The IUPAC name of 5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene (CID 166024020) is 5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene.
What is the SMILES notation for 5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene?
The canonical SMILES for 5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene is COc1cccc(C#Cc2cc(C(C)(C)C)sc2Cl)c1.
What is the InChIKey of 5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene?
The InChIKey is YZPRGFKNVVEIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClOS/c1-17(2,3)15-11-13(16(18)20-15)9-8-12-6-5-7-14(10-12)19-4/h5-7,10-11H,1-4H3.
What are the key properties of 5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene?
5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene has a molecular weight of 304.84 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene is sourced from PubChem (CID 166024020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).