2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid

C21H21F2NO3S2 — CID 159148568

IUPAC2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid
SMILESCc1csc(-c2c(CC(=O)C3=C(C(=O)O)CCCC3)sc3c2CCC(F)(F)C3)n1
InChIInChI=1S/C21H21F2NO3S2/c1-11-10-28-19(24-11)18-14-6-7-21(22,23)9-17(14)29-16(18)8-15(25)12-4-2-3-5-13(12)20(26)27/h10H,2-9H2,1H3,(H,26,27)
InChIKeyKIZILRULKMQQGN-UHFFFAOYSA-N
MW437.53 g/mol
LogP5.37
Rot. Bonds5

About 2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid

2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid (PubChem CID 159148568) has the molecular formula C21H21F2NO3S2 and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid
PubChem CID159148568
Molecular FormulaC21H21F2NO3S2
Molecular Weight437.53 g/mol
Exact Mass437.09
IUPAC Name2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid
SMILESCc1csc(-c2c(CC(=O)C3=C(C(=O)O)CCCC3)sc3c2CCC(F)(F)C3)n1
InChIInChI=1S/C21H21F2NO3S2/c1-11-10-28-19(24-11)18-14-6-7-21(22,23)9-17(14)29-16(18)8-15(25)12-4-2-3-5-13(12)20(26)27/h10H,2-9H2,1H3,(H,26,27)
InChIKeyKIZILRULKMQQGN-UHFFFAOYSA-N
XLogP5.37
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid (CID 159148568) is 2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid is Cc1csc(-c2c(CC(=O)C3=C(C(=O)O)CCCC3)sc3c2CCC(F)(F)C3)n1.
What is the InChIKey of 2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid?
The InChIKey is KIZILRULKMQQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3S2/c1-11-10-28-19(24-11)18-14-6-7-21(22,23)9-17(14)29-16(18)8-15(25)12-4-2-3-5-13(12)20(26)27/h10H,2-9H2,1H3,(H,26,27).
What are the key properties of 2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid?
2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid has a molecular weight of 437.53 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 159148568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).