5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid

C15H17NO3S2 — CID 122110444

IUPAC5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(CCCC(=O)NCc2ccc(C(=O)O)s2)s1
InChIInChI=1S/C15H17NO3S2/c1-10-5-6-11(20-10)3-2-4-14(17)16-9-12-7-8-13(21-12)15(18)19/h5-8H,2-4,9H2,1H3,(H,16,17)(H,18,19)
InChIKeySECMYKPRDAWBJB-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.46
Rot. Bonds7

About 5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid

5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110444) has the molecular formula C15H17NO3S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid
PubChem CID122110444
Molecular FormulaC15H17NO3S2
Molecular Weight323.44 g/mol
Exact Mass323.06
IUPAC Name5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(CCCC(=O)NCc2ccc(C(=O)O)s2)s1
InChIInChI=1S/C15H17NO3S2/c1-10-5-6-11(20-10)3-2-4-14(17)16-9-12-7-8-13(21-12)15(18)19/h5-8H,2-4,9H2,1H3,(H,16,17)(H,18,19)
InChIKeySECMYKPRDAWBJB-UHFFFAOYSA-N
XLogP3.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-N-[(5-methylthiophen-2-yl)methyl]hexanamide
CID 62058651
7-amino-N-[(5-methylthiophen-2-yl)methyl]heptanamide
CID 55029800
4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119180358
5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110702
N-[3-(methylamino)propyl]-4-(5-methylthiophen-2-yl)butanamide;hydrochloride
CID 119433722
5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110561
2-hydroxy-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 130685032
methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate
CID 110733948
2-methoxy-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 60776039
N-(2-amino-2-phenylethyl)-4-(5-methylthiophen-2-yl)butanamide
CID 119529430
4-(5-methylthiophen-2-yl)-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119514194
N-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 62058099

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid (CID 122110444) is 5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid is Cc1ccc(CCCC(=O)NCc2ccc(C(=O)O)s2)s1.
What is the InChIKey of 5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is SECMYKPRDAWBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S2/c1-10-5-6-11(20-10)3-2-4-14(17)16-9-12-7-8-13(21-12)15(18)19/h5-8H,2-4,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid?
5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).