(3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid

C18H23NO3S — CID 97152804

IUPAC(3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(C(=O)c2scc3c2CCCC3)C1
InChIInChI=1S/C18H23NO3S/c1-2-8-18(17(21)22)9-5-10-19(12-18)16(20)15-14-7-4-3-6-13(14)11-23-15/h2,11H,1,3-10,12H2,(H,21,22)/t18-/m1/s1
InChIKeySSDSTTZWDKWPEU-GOSISDBHSA-N
MW333.45 g/mol
LogP3.51
Rot. Bonds4

About (3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid

(3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 97152804) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID97152804
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(C(=O)c2scc3c2CCCC3)C1
InChIInChI=1S/C18H23NO3S/c1-2-8-18(17(21)22)9-5-10-19(12-18)16(20)15-14-7-4-3-6-13(14)11-23-15/h2,11H,1,3-10,12H2,(H,21,22)/t18-/m1/s1
InChIKeySSDSTTZWDKWPEU-GOSISDBHSA-N
XLogP3.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97126715
1-(5-methylpyrazine-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86283011
(3S)-1-(4-methylpiperazine-1-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97120677
(3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97137758
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86314284
4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 77088345
1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72894630
(3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid
CID 97115546
(3R)-3-(cyclopropylmethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 97146289
(3R)-1-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97141674
(3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97121223
(3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97145078

Frequently Asked Questions

What is the IUPAC name of (3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid (CID 97152804) is (3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid is C=CC[C@@]1(C(=O)O)CCCN(C(=O)c2scc3c2CCCC3)C1.
What is the InChIKey of (3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is SSDSTTZWDKWPEU-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-2-8-18(17(21)22)9-5-10-19(12-18)16(20)15-14-7-4-3-6-13(14)11-23-15/h2,11H,1,3-10,12H2,(H,21,22)/t18-/m1/s1.
What are the key properties of (3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid?
(3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 333.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97152804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).