5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid

C14H22N2O3S — CID 82848106

IUPAC5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid
SMILESCCc1ccsc1CNC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C14H22N2O3S/c1-3-11-7-8-20-12(11)9-15-14(19)16-10(2)5-4-6-13(17)18/h7-8,10H,3-6,9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyTWIOXDPJOAQSRY-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.75
Rot. Bonds8

About 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid

5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid (PubChem CID 82848106) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid
PubChem CID82848106
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid
SMILESCCc1ccsc1CNC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C14H22N2O3S/c1-3-11-7-8-20-12(11)9-15-14(19)16-10(2)5-4-6-13(17)18/h7-8,10H,3-6,9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyTWIOXDPJOAQSRY-UHFFFAOYSA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanoic acid
CID 82848501
5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686823
5-[(4-fluorophenyl)methylcarbamoylamino]hexanoic acid
CID 82846795
1-ethyl-3-[(3-ethylthiophen-2-yl)methyl]urea
CID 115686537
1-[(3-ethylthiophen-2-yl)methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97225359
1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97225360
(2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107828411
5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid
CID 114128702
1-(5-methylhexan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 78880733
propan-2-yl N-[(3-ethylthiophen-2-yl)methyl]carbamate
CID 116656798
5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid
CID 82848263
5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 82848910

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid (CID 82848106) is 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid is CCc1ccsc1CNC(=O)NC(C)CCCC(=O)O.
What is the InChIKey of 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid?
The InChIKey is TWIOXDPJOAQSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-11-7-8-20-12(11)9-15-14(19)16-10(2)5-4-6-13(17)18/h7-8,10H,3-6,9H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid?
5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 82848106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).