(1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid

C24H37NO3S — CID 143860463

IUPAC(1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid
SMILESCCC1(C(O)CCCC2CCC[C@@H]2C#N)CCC1.CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C16H27NO.C8H10O2S/c1-2-16(10-5-11-16)15(18)9-4-7-13-6-3-8-14(13)12-17;1-2-3-6-4-5-7(11-6)8(9)10/h13-15,18H,2-11H2,1H3;4-5H,2-3H2,1H3,(H,9,10)/t13?,14-,15?;/m1./s1
InChIKeyPRXUPDCTQZBSMI-NTICJULKSA-N
MW419.63 g/mol
LogP6.44
Rot. Bonds9

About (1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid

(1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid (PubChem CID 143860463) has the molecular formula C24H37NO3S and a molecular weight of 419.63 g/mol. Its IUPAC name is (1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid
PubChem CID143860463
Molecular FormulaC24H37NO3S
Molecular Weight419.63 g/mol
Exact Mass419.25
IUPAC Name(1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid
SMILESCCC1(C(O)CCCC2CCC[C@@H]2C#N)CCC1.CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C16H27NO.C8H10O2S/c1-2-16(10-5-11-16)15(18)9-4-7-13-6-3-8-14(13)12-17;1-2-3-6-4-5-7(11-6)8(9)10/h13-15,18H,2-11H2,1H3;4-5H,2-3H2,1H3,(H,9,10)/t13?,14-,15?;/m1./s1
InChIKeyPRXUPDCTQZBSMI-NTICJULKSA-N
XLogP6.44
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.63
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid?
The IUPAC name of (1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid (CID 143860463) is (1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid.
What is the SMILES notation for (1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid?
The canonical SMILES for (1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid is CCC1(C(O)CCCC2CCC[C@@H]2C#N)CCC1.CCCc1ccc(C(=O)O)s1.
What is the InChIKey of (1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid?
The InChIKey is PRXUPDCTQZBSMI-NTICJULKSA-N. The full InChI is InChI=1S/C16H27NO.C8H10O2S/c1-2-16(10-5-11-16)15(18)9-4-7-13-6-3-8-14(13)12-17;1-2-3-6-4-5-7(11-6)8(9)10/h13-15,18H,2-11H2,1H3;4-5H,2-3H2,1H3,(H,9,10)/t13?,14-,15?;/m1./s1.
What are the key properties of (1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid?
(1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid has a molecular weight of 419.63 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid is sourced from PubChem (CID 143860463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).