2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid

C20H28N2O5S — CID 27524508

IUPAC2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
SMILESC[C@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)NC2CCCCC2)C1
InChIInChI=1S/C20H28N2O5S/c1-12-7-8-14-15(9-12)28-20(22-16(23)10-27-11-17(24)25)18(14)19(26)21-13-5-3-2-4-6-13/h12-13H,2-11H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t12-/m0/s1
InChIKeyBIXMOXXOGZBLHH-LBPRGKRZSA-N
MW408.52 g/mol
LogP2.98
Rot. Bonds7

About 2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid

2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 27524508) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
PubChem CID27524508
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
SMILESC[C@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)NC2CCCCC2)C1
InChIInChI=1S/C20H28N2O5S/c1-12-7-8-14-15(9-12)28-20(22-16(23)10-27-11-17(24)25)18(14)19(26)21-13-5-3-2-4-6-13/h12-13H,2-11H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t12-/m0/s1
InChIKeyBIXMOXXOGZBLHH-LBPRGKRZSA-N
XLogP2.98
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377066
trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124715019
2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
CID 17378848
2-[2-[[(6S)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27526985
2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27524283
3-[[3-(cyclopentylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17377036
4-[[6-tert-butyl-3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377059
N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44918363
5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 17377060
2-[2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27518420
(1R,2R,3S,4R)-3-[[(6R)-3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124713967
(1R,2S,3R,4R)-3-[[(6R)-3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98300412

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid (CID 27524508) is 2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid is C[C@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)NC2CCCCC2)C1.
What is the InChIKey of 2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is BIXMOXXOGZBLHH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-12-7-8-14-15(9-12)28-20(22-16(23)10-27-11-17(24)25)18(14)19(26)21-13-5-3-2-4-6-13/h12-13H,2-11H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t12-/m0/s1.
What are the key properties of 2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 408.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 27524508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).