(5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium

C18H19ClN3OS+ — CID 8773773

IUPAC(5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H18ClN3OS/c1-3-10-22(12-16-8-9-17(19)24-16)13(2)18(23)21-15-6-4-14(11-20)5-7-15/h3-9,13H,1,10,12H2,2H3,(H,21,23)/p+1/t13-/m0/s1
InChIKeyNOAFSAABNXNHKL-ZDUSSCGKSA-O
MW360.89 g/mol
LogP2.87
Rot. Bonds7

About (5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium

(5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium (PubChem CID 8773773) has the molecular formula C18H19ClN3OS+ and a molecular weight of 360.89 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium
PubChem CID8773773
Molecular FormulaC18H19ClN3OS+
Molecular Weight360.89 g/mol
Exact Mass360.09
IUPAC Name(5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H18ClN3OS/c1-3-10-22(12-16-8-9-17(19)24-16)13(2)18(23)21-15-6-4-14(11-20)5-7-15/h3-9,13H,1,10,12H2,2H3,(H,21,23)/p+1/t13-/m0/s1
InChIKeyNOAFSAABNXNHKL-ZDUSSCGKSA-O
XLogP2.87
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide
CID 8773794
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-cyanophenoxy)propanamide
CID 46596451
[2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium
CID 9298328
N-(4-cyanophenyl)-2-sulfanylpropanamide
CID 107021186
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium
CID 2658151
(5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium
CID 9298661
N-(4-cyanophenyl)-2-propan-2-yloxypropanamide
CID 43824380
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657581
(2S)-N-(4-cyanophenyl)-2-(4-iodoanilino)propanamide
CID 7492581
N-(4-cyanophenyl)-2-[ethyl(methyl)amino]propanamide
CID 43263401
N-(4-cyanophenyl)-4-(2-methylpropanoylamino)benzamide
CID 977438
2-(azetidin-3-yl)-N-(4-cyanophenyl)propanamide
CID 116674524

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium (CID 8773773) is (5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium is C=CC[NH+](Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium?
The InChIKey is NOAFSAABNXNHKL-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H18ClN3OS/c1-3-10-22(12-16-8-9-17(19)24-16)13(2)18(23)21-15-6-4-14(11-20)5-7-15/h3-9,13H,1,10,12H2,2H3,(H,21,23)/p+1/t13-/m0/s1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium?
(5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium has a molecular weight of 360.89 g/mol, XLogP of 2.87, 7 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-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium is sourced from PubChem (CID 8773773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).