2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene

C38H30ClNO3S4 — CID 157471793

IUPAC2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene
SMILESClCc1cc2ccccc2s1.N#CCc1cc2ccccc2s1.O=C(O)Cc1cc2ccccc2s1.OCc1cc2ccccc2s1
InChIInChI=1S/C10H7NS.C10H8O2S.C9H7ClS.C9H8OS/c11-6-5-9-7-8-3-1-2-4-10(8)12-9;11-10(12)6-8-5-7-3-1-2-4-9(7)13-8;2*10-6-8-5-7-3-1-2-4-9(7)11-8/h1-4,7H,5H2;1-5H,6H2,(H,11,12);1-5H,6H2;1-5,10H,6H2
InChIKeyBVCUEEYIXYZPEI-UHFFFAOYSA-N
MW712.38 g/mol
LogP11.53
Rot. Bonds5

About 2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene

2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene (PubChem CID 157471793) has the molecular formula C38H30ClNO3S4 and a molecular weight of 712.38 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene
PubChem CID157471793
Molecular FormulaC38H30ClNO3S4
Molecular Weight712.38 g/mol
Exact Mass711.08
IUPAC Name2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene
SMILESClCc1cc2ccccc2s1.N#CCc1cc2ccccc2s1.O=C(O)Cc1cc2ccccc2s1.OCc1cc2ccccc2s1
InChIInChI=1S/C10H7NS.C10H8O2S.C9H7ClS.C9H8OS/c11-6-5-9-7-8-3-1-2-4-10(8)12-9;11-10(12)6-8-5-7-3-1-2-4-9(7)13-8;2*10-6-8-5-7-3-1-2-4-9(7)11-8/h1-4,7H,5H2;1-5H,6H2,(H,11,12);1-5H,6H2;1-5,10H,6H2
InChIKeyBVCUEEYIXYZPEI-UHFFFAOYSA-N
XLogP11.53
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.38
LogP ≤ 511.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-1-benzothiophen-2-yl)acetonitrile
CID 15155567
2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate
CID 161182276
3-(1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117119996
[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]methanol
CID 130820875
1-(1-benzothiophen-2-yl)-3-diazopropan-2-one
CID 100988928
(3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid
CID 24820282
1-(1-benzothiophen-2-yl)-3-(2-methylphenyl)propan-2-one
CID 146932608
(5-chloro-1-benzothiophen-2-yl)methanol
CID 23340421
4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 122015446
2-[5-(hydroxymethyl)thiophen-2-yl]acetic acid
CID 82885627
[2-(chloromethyl)-6-iodo-1-benzothiophen-5-yl]methanol
CID 131002183
2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 164636585

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene?
The IUPAC name of 2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene (CID 157471793) is 2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene?
The canonical SMILES for 2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene is ClCc1cc2ccccc2s1.N#CCc1cc2ccccc2s1.O=C(O)Cc1cc2ccccc2s1.OCc1cc2ccccc2s1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene?
The InChIKey is BVCUEEYIXYZPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS.C10H8O2S.C9H7ClS.C9H8OS/c11-6-5-9-7-8-3-1-2-4-10(8)12-9;11-10(12)6-8-5-7-3-1-2-4-9(7)13-8;2*10-6-8-5-7-3-1-2-4-9(7)11-8/h1-4,7H,5H2;1-5H,6H2,(H,11,12);1-5H,6H2;1-5,10H,6H2.
What are the key properties of 2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene?
2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene has a molecular weight of 712.38 g/mol, XLogP of 11.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene is sourced from PubChem (CID 157471793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).