4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene

C26H25ClO6S2 — CID 159868660

IUPAC4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene
SMILESCOc1ccc(C(=O)Cl)cc1.COc1ccc(C(=O)c2sccc2OC)cc1.COc1ccsc1
InChIInChI=1S/C13H12O3S.C8H7ClO2.C5H6OS/c1-15-10-5-3-9(4-6-10)12(14)13-11(16-2)7-8-17-13;1-11-7-4-2-6(3-5-7)8(9)10;1-6-5-2-3-7-4-5/h3-8H,1-2H3;2-5H,1H3;2-4H,1H3
InChIKeyNSBALYBVJPLQAY-UHFFFAOYSA-N
MW533.07 g/mol
LogP6.83
Rot. Bonds7

About 4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene

4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene (PubChem CID 159868660) has the molecular formula C26H25ClO6S2 and a molecular weight of 533.07 g/mol. Its IUPAC name is 4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene.

Molecular Properties

Compound Name4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene
PubChem CID159868660
Molecular FormulaC26H25ClO6S2
Molecular Weight533.07 g/mol
Exact Mass532.08
IUPAC Name4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene
SMILESCOc1ccc(C(=O)Cl)cc1.COc1ccc(C(=O)c2sccc2OC)cc1.COc1ccsc1
InChIInChI=1S/C13H12O3S.C8H7ClO2.C5H6OS/c1-15-10-5-3-9(4-6-10)12(14)13-11(16-2)7-8-17-13;1-11-7-4-2-6(3-5-7)8(9)10;1-6-5-2-3-7-4-5/h3-8H,1-2H3;2-5H,1H3;2-4H,1H3
InChIKeyNSBALYBVJPLQAY-UHFFFAOYSA-N
XLogP6.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6-methoxynaphthalen-2-yl)-(3-methoxythiophen-2-yl)methanone
CID 81121662
(4-bromophenyl)-(3-methoxythiophen-2-yl)methanone
CID 81127338
(3-methoxythiophen-2-yl)-naphthalen-2-ylmethanone
CID 81118249
(3-chlorothiophen-2-yl)-(6-methoxynaphthalen-2-yl)methanone
CID 80645338
(3-methoxythiophen-2-yl)-(1H-pyrrol-3-yl)methanone
CID 81126948
(3,4-diethoxyphenyl)-(3-methoxythiophen-2-yl)methanone
CID 81121511
(4-amino-3-methylphenyl)-(3-methoxythiophen-2-yl)methanone
CID 81124722
ethane;3-methoxythiophene
CID 143563257
(4-chloro-3-methoxyphenyl)-(3-chlorothiophen-2-yl)methanone
CID 115781749
2,3-dihydro-1,4-benzodioxin-6-yl-(3-methoxythiophen-2-yl)methanone
CID 81127963
1-[4-(3-methoxythiophene-2-carbonyl)phenyl]pyrrolidin-2-one
CID 81121521
3-(4-methoxyphenyl)-1-(3-methoxythiophen-2-yl)propan-1-one
CID 81118412

Frequently Asked Questions

What is the IUPAC name of 4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene?
The IUPAC name of 4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene (CID 159868660) is 4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene.
What is the SMILES notation for 4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene?
The canonical SMILES for 4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene is COc1ccc(C(=O)Cl)cc1.COc1ccc(C(=O)c2sccc2OC)cc1.COc1ccsc1.
What is the InChIKey of 4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene?
The InChIKey is NSBALYBVJPLQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S.C8H7ClO2.C5H6OS/c1-15-10-5-3-9(4-6-10)12(14)13-11(16-2)7-8-17-13;1-11-7-4-2-6(3-5-7)8(9)10;1-6-5-2-3-7-4-5/h3-8H,1-2H3;2-5H,1H3;2-4H,1H3.
What are the key properties of 4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene?
4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene has a molecular weight of 533.07 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybenzoyl chloride;(4-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone;3-methoxythiophene is sourced from PubChem (CID 159868660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).