2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C20H24N2O3S2 — CID 118158772

IUPAC2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1csc(-c2c(NC(=O)C3CCCCC3C(=O)O)sc3c2CCCC3)n1
InChIInChI=1S/C20H24N2O3S2/c1-11-10-26-18(21-11)16-14-8-4-5-9-15(14)27-19(16)22-17(23)12-6-2-3-7-13(12)20(24)25/h10,12-13H,2-9H2,1H3,(H,22,23)(H,24,25)
InChIKeyRNIHRTNWVCHFOO-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.89
Rot. Bonds4

About 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 118158772) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID118158772
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1csc(-c2c(NC(=O)C3CCCCC3C(=O)O)sc3c2CCCC3)n1
InChIInChI=1S/C20H24N2O3S2/c1-11-10-26-18(21-11)16-14-8-4-5-9-15(14)27-19(16)22-17(23)12-6-2-3-7-13(12)20(24)25/h10,12-13H,2-9H2,1H3,(H,22,23)(H,24,25)
InChIKeyRNIHRTNWVCHFOO-UHFFFAOYSA-N
XLogP4.89
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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
6-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 118158513
trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40558883
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215
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
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-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
2-[[3-[(4-tert-butylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 135187040
cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27520568
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 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 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) is 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1csc(-c2c(NC(=O)C3CCCCC3C(=O)O)sc3c2CCCC3)n1.
What is the InChIKey of 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is RNIHRTNWVCHFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-11-10-26-18(21-11)16-14-8-4-5-9-15(14)27-19(16)22-17(23)12-6-2-3-7-13(12)20(24)25/h10,12-13H,2-9H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 404.56 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118158772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).