5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid

C16H18N2O3S — CID 166275379

IUPAC5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid
SMILESCCC(c1ccncc1)N(CC)C(=O)c1cc(C(=O)O)cs1
InChIInChI=1S/C16H18N2O3S/c1-3-13(11-5-7-17-8-6-11)18(4-2)15(19)14-9-12(10-22-14)16(20)21/h5-10,13H,3-4H2,1-2H3,(H,20,21)
InChIKeySNZBFLLHONNNAO-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.45
Rot. Bonds6

About 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid

5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid (PubChem CID 166275379) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid
PubChem CID166275379
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid
SMILESCCC(c1ccncc1)N(CC)C(=O)c1cc(C(=O)O)cs1
InChIInChI=1S/C16H18N2O3S/c1-3-13(11-5-7-17-8-6-11)18(4-2)15(19)14-9-12(10-22-14)16(20)21/h5-10,13H,3-4H2,1-2H3,(H,20,21)
InChIKeySNZBFLLHONNNAO-UHFFFAOYSA-N
XLogP3.45
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 138028340
4-chloro-N-ethyl-1-methyl-N-[(1R)-1-pyridin-4-ylpropyl]pyrrole-2-carboxamide
CID 125130540
5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid
CID 81405327
N-methyl-N-(1-pyridin-4-ylpropyl)acetamide
CID 170313482
1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea
CID 97224625
N-ethyl-2-[(2S)-oxolan-2-yl]-N-[(1S)-1-pyridin-4-ylpropyl]acetamide
CID 95633137
[[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate
CID 14198968
methyl N-ethyl-N-[(1R)-1-phenylpropyl]carbamate
CID 143937695
1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(1-pyridin-4-ylpropyl)urea
CID 75372959
4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine
CID 139144652
3-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-1-ethyl-1-[(1R)-1-pyridin-4-ylpropyl]urea
CID 96538465
3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid
CID 82183854

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid (CID 166275379) is 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid is CCC(c1ccncc1)N(CC)C(=O)c1cc(C(=O)O)cs1.
What is the InChIKey of 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid?
The InChIKey is SNZBFLLHONNNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-13(11-5-7-17-8-6-11)18(4-2)15(19)14-9-12(10-22-14)16(20)21/h5-10,13H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid?
5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 166275379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).