trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C20H22F2N2O3S2 — CID 118158600

IUPACtrans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1csc(-c2c(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)sc3c2CCC(F)(F)C3)n1
InChIInChI=1S/C20H22F2N2O3S2/c1-10-9-28-17(23-10)15-13-6-7-20(21,22)8-14(13)29-18(15)24-16(25)11-4-2-3-5-12(11)19(26)27/h9,11-12H,2-8H2,1H3,(H,24,25)(H,26,27)/t11-,12-/m1/s1
InChIKeyCADQSFQNFMQBBG-VXGBXAGGSA-N
MW440.54 g/mol
LogP5.13
Rot. Bonds4

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

trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 118158600) has the molecular formula C20H22F2N2O3S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID118158600
Molecular FormulaC20H22F2N2O3S2
Molecular Weight440.54 g/mol
Exact Mass440.10
IUPAC Nametrans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1csc(-c2c(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)sc3c2CCC(F)(F)C3)n1
InChIInChI=1S/C20H22F2N2O3S2/c1-10-9-28-17(23-10)15-13-6-7-20(21,22)8-14(13)29-18(15)24-16(25)11-4-2-3-5-12(11)19(26)27/h9,11-12H,2-8H2,1H3,(H,24,25)(H,26,27)/t11-,12-/m1/s1
InChIKeyCADQSFQNFMQBBG-VXGBXAGGSA-N
XLogP5.13
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 118158772
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
ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate
CID 118158594
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
N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281473
2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid
CID 118158587
N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
CID 121281577
[3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
CID 121281208
2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
CID 72734605
2-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 61479820
3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
CID 118158787
carbonic acid;N-[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide
CID 121281483

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 118158600) is trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1csc(-c2c(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)sc3c2CCC(F)(F)C3)n1.
What is the InChIKey of trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is CADQSFQNFMQBBG-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H22F2N2O3S2/c1-10-9-28-17(23-10)15-13-6-7-20(21,22)8-14(13)29-18(15)24-16(25)11-4-2-3-5-12(11)19(26)27/h9,11-12H,2-8H2,1H3,(H,24,25)(H,26,27)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 440.54 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118158600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).