(5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium

C16H21ClN3OS+ — CID 9298661

IUPAC(5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)N[C@@](C)(C#N)C1CC1)Cc1ccc(Cl)s1
InChIInChI=1S/C16H20ClN3OS/c1-3-8-20(9-13-6-7-14(17)22-13)10-15(21)19-16(2,11-18)12-4-5-12/h3,6-7,12H,1,4-5,8-10H2,2H3,(H,19,21)/p+1/t16-/m0/s1
InChIKeyLUFQFHJANWEYTD-INIZCTEOSA-O
MW338.88 g/mol
LogP1.78
Rot. Bonds8

About (5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium

(5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium (PubChem CID 9298661) has the molecular formula C16H21ClN3OS+ and a molecular weight of 338.88 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium
PubChem CID9298661
Molecular FormulaC16H21ClN3OS+
Molecular Weight338.88 g/mol
Exact Mass338.11
IUPAC Name(5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)N[C@@](C)(C#N)C1CC1)Cc1ccc(Cl)s1
InChIInChI=1S/C16H20ClN3OS/c1-3-8-20(9-13-6-7-14(17)22-13)10-15(21)19-16(2,11-18)12-4-5-12/h3,6-7,12H,1,4-5,8-10H2,2H3,(H,19,21)/p+1/t16-/m0/s1
InChIKeyLUFQFHJANWEYTD-INIZCTEOSA-O
XLogP1.78
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium
CID 9298328
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium
CID 9298432
(5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium
CID 9298126
2-(2-chloroanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 37471767
N-(1-cyano-1-cyclopropylethyl)-2-(3,5-dichloroanilino)acetamide
CID 47109692
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium
CID 9265619
1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone
CID 65402113
N-(1-cyano-1-cyclopropylethyl)-2-(2,5-dichloroanilino)acetamide
CID 43015950
(5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium
CID 9172066
(2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid
CID 97337376
(5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium
CID 8773773
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761234

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium (CID 9298661) is (5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium is C=CC[NH+](CC(=O)N[C@@](C)(C#N)C1CC1)Cc1ccc(Cl)s1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium?
The InChIKey is LUFQFHJANWEYTD-INIZCTEOSA-O. The full InChI is InChI=1S/C16H20ClN3OS/c1-3-8-20(9-13-6-7-14(17)22-13)10-15(21)19-16(2,11-18)12-4-5-12/h3,6-7,12H,1,4-5,8-10H2,2H3,(H,19,21)/p+1/t16-/m0/s1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium?
(5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium has a molecular weight of 338.88 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium is sourced from PubChem (CID 9298661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).