cis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid

C15H13FO5S — CID 134392019

IUPACcis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc2sc(C(=O)[C@H]3C[C@H]3C(=O)O)cc2c(F)c1OC
InChIInChI=1S/C15H13FO5S/c1-20-9-5-10-8(12(16)14(9)21-2)4-11(22-10)13(17)6-3-7(6)15(18)19/h4-7H,3H2,1-2H3,(H,18,19)/t6-,7+/m0/s1
InChIKeyIBUSCTZDUNAKRN-NKWVEPMBSA-N
MW324.33 g/mol
LogP2.96
Rot. Bonds5

About cis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 134392019) has the molecular formula C15H13FO5S and a molecular weight of 324.33 g/mol. Its IUPAC name is cis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID134392019
Molecular FormulaC15H13FO5S
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Namecis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc2sc(C(=O)[C@H]3C[C@H]3C(=O)O)cc2c(F)c1OC
InChIInChI=1S/C15H13FO5S/c1-20-9-5-10-8(12(16)14(9)21-2)4-11(22-10)13(17)6-3-7(6)15(18)19/h4-7H,3H2,1-2H3,(H,18,19)/t6-,7+/m0/s1
InChIKeyIBUSCTZDUNAKRN-NKWVEPMBSA-N
XLogP2.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid (CID 134392019) is cis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid is COc1cc2sc(C(=O)[C@H]3C[C@H]3C(=O)O)cc2c(F)c1OC.
What is the InChIKey of cis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is IBUSCTZDUNAKRN-NKWVEPMBSA-N. The full InChI is InChI=1S/C15H13FO5S/c1-20-9-5-10-8(12(16)14(9)21-2)4-11(22-10)13(17)6-3-7(6)15(18)19/h4-7H,3H2,1-2H3,(H,18,19)/t6-,7+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 324.33 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134392019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).