trans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid

C23H29NO3S2 — CID 161416484

IUPACtrans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid
SMILESCc1csc(-c2c(CC(=O)[C@H]3CCCC[C@@H]3C(=O)O)sc3c2CCC(C)(C)C3)n1
InChIInChI=1S/C23H29NO3S2/c1-13-12-28-21(24-13)20-16-8-9-23(2,3)11-19(16)29-18(20)10-17(25)14-6-4-5-7-15(14)22(26)27/h12,14-15H,4-11H2,1-3H3,(H,26,27)/t14-,15-/m0/s1
InChIKeyVWDMWHRYLSQRMZ-GJZGRUSLSA-N
MW431.62 g/mol
LogP5.70
Rot. Bonds5

About trans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid (PubChem CID 161416484) has the molecular formula C23H29NO3S2 and a molecular weight of 431.62 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid
PubChem CID161416484
Molecular FormulaC23H29NO3S2
Molecular Weight431.62 g/mol
Exact Mass431.16
IUPAC Nametrans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid
SMILESCc1csc(-c2c(CC(=O)[C@H]3CCCC[C@@H]3C(=O)O)sc3c2CCC(C)(C)C3)n1
InChIInChI=1S/C23H29NO3S2/c1-13-12-28-21(24-13)20-16-8-9-23(2,3)11-19(16)29-18(20)10-17(25)14-6-4-5-7-15(14)22(26)27/h12,14-15H,4-11H2,1-3H3,(H,26,27)/t14-,15-/m0/s1
InChIKeyVWDMWHRYLSQRMZ-GJZGRUSLSA-N
XLogP5.70
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid (CID 161416484) is trans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid is Cc1csc(-c2c(CC(=O)[C@H]3CCCC[C@@H]3C(=O)O)sc3c2CCC(C)(C)C3)n1.
What is the InChIKey of trans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid?
The InChIKey is VWDMWHRYLSQRMZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H29NO3S2/c1-13-12-28-21(24-13)20-16-8-9-23(2,3)11-19(16)29-18(20)10-17(25)14-6-4-5-7-15(14)22(26)27/h12,14-15H,4-11H2,1-3H3,(H,26,27)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid has a molecular weight of 431.62 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[2-[6,6-dimethyl-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161416484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).