methyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate

C14H14O2S — CID 116987525

IUPACmethyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C)sc3ccccc23)CC1
InChIInChI=1S/C14H14O2S/c1-9-12(14(7-8-14)13(15)16-2)10-5-3-4-6-11(10)17-9/h3-6H,7-8H2,1-2H3
InChIKeyPCOOZKSVLDNMBI-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.41
Rot. Bonds2

About methyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate

methyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate (PubChem CID 116987525) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is methyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate
PubChem CID116987525
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Namemethyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C)sc3ccccc23)CC1
InChIInChI=1S/C14H14O2S/c1-9-12(14(7-8-14)13(15)16-2)10-5-3-4-6-11(10)17-9/h3-6H,7-8H2,1-2H3
InChIKeyPCOOZKSVLDNMBI-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate
CID 68816098
[1-(2-methyl-1-benzothiophen-3-yl)cyclopropyl]methanamine
CID 116987517
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-1-benzothiophene-3-carboxamide
CID 19778129
methyl 1-quinolin-4-ylcyclopropane-1-carboxylate
CID 116985439
methyl 1-[2,6-bis(phenylmethoxy)phenyl]cyclopropane-1-carboxylate
CID 146486756
methyl 1-(2,3-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 105497539
methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71266264
methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate
CID 114352686
methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate
CID 116995253
methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate
CID 79733976
methyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate
CID 138593758

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate (CID 116987525) is methyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate is COC(=O)C1(c2c(C)sc3ccccc23)CC1.
What is the InChIKey of methyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate?
The InChIKey is PCOOZKSVLDNMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-9-12(14(7-8-14)13(15)16-2)10-5-3-4-6-11(10)17-9/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate?
methyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate has a molecular weight of 246.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 116987525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).