7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid

C14H21ClN2O3S — CID 61440245

IUPAC7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C14H21ClN2O3S/c1-17(10-11-7-8-12(15)21-11)14(20)16-9-5-3-2-4-6-13(18)19/h7-8H,2-6,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyTYGOXBLAPRRXAI-UHFFFAOYSA-N
MW332.85 g/mol
LogP3.58
Rot. Bonds9

About 7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid

7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid (PubChem CID 61440245) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is 7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid
PubChem CID61440245
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C14H21ClN2O3S/c1-17(10-11-7-8-12(15)21-11)14(20)16-9-5-3-2-4-6-13(18)19/h7-8H,2-6,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyTYGOXBLAPRRXAI-UHFFFAOYSA-N
XLogP3.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
CID 54874852
5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82849068
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61440000
2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
CID 61440287
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid
CID 61439625
3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81069269
4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197339
6-(5-chlorothiophen-2-yl)hexanoic acid
CID 43446917
3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
CID 114144624
N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-methylpentanamide
CID 79198622
4-[(5-chlorothiophen-2-yl)methyl-methylsulfamoyl]butanoic acid
CID 54875156

Frequently Asked Questions

What is the IUPAC name of 7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid?
The IUPAC name of 7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid (CID 61440245) is 7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid?
The canonical SMILES for 7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid is CN(Cc1ccc(Cl)s1)C(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid?
The InChIKey is TYGOXBLAPRRXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-17(10-11-7-8-12(15)21-11)14(20)16-9-5-3-2-4-6-13(18)19/h7-8H,2-6,9-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid?
7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid has a molecular weight of 332.85 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid is sourced from PubChem (CID 61440245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).