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

C21H30N2O4S — CID 17377066

IUPAC5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCC1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)NC2CCCCC2)C1
InChIInChI=1S/C21H30N2O4S/c1-13-10-11-15-16(12-13)28-21(23-17(24)8-5-9-18(25)26)19(15)20(27)22-14-6-3-2-4-7-14/h13-14H,2-12H2,1H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeySWODSZHYSIVRQB-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.13
Rot. Bonds7

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

5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid (PubChem CID 17377066) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
PubChem CID17377066
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCC1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)NC2CCCCC2)C1
InChIInChI=1S/C21H30N2O4S/c1-13-10-11-15-16(12-13)28-21(23-17(24)8-5-9-18(25)26)19(15)20(27)22-14-6-3-2-4-7-14/h13-14H,2-12H2,1H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeySWODSZHYSIVRQB-UHFFFAOYSA-N
XLogP4.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27524508
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
4-[[6-tert-butyl-3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377059
5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 27526484
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408
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-[[(6S)-3-[(4-chlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047356
4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047362
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 17377060
2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4279643
6-methyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4646355

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid (CID 17377066) is 5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid is CC1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)NC2CCCCC2)C1.
What is the InChIKey of 5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is SWODSZHYSIVRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-13-10-11-15-16(12-13)28-21(23-17(24)8-5-9-18(25)26)19(15)20(27)22-14-6-3-2-4-7-14/h13-14H,2-12H2,1H3,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 406.55 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 17377066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).