(4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium

C16H17ClN3OS+ — CID 9040917

IUPAC(4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium
SMILESC[NH+](CCC(=O)Nc1sccc1C#N)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3OS/c1-20(11-12-2-4-14(17)5-3-12)8-6-15(21)19-16-13(10-18)7-9-22-16/h2-5,7,9H,6,8,11H2,1H3,(H,19,21)/p+1
InChIKeyCOXJNOJBGOJMPZ-UHFFFAOYSA-O
MW334.85 g/mol
LogP2.32
Rot. Bonds6

About (4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium

(4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium (PubChem CID 9040917) has the molecular formula C16H17ClN3OS+ and a molecular weight of 334.85 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium
PubChem CID9040917
Molecular FormulaC16H17ClN3OS+
Molecular Weight334.85 g/mol
Exact Mass334.08
IUPAC Name(4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium
SMILESC[NH+](CCC(=O)Nc1sccc1C#N)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3OS/c1-20(11-12-2-4-14(17)5-3-12)8-6-15(21)19-16-13(10-18)7-9-22-16/h2-5,7,9H,6,8,11H2,1H3,(H,19,21)/p+1
InChIKeyCOXJNOJBGOJMPZ-UHFFFAOYSA-O
XLogP2.32
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9167380
[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250482
3-(4-bromophenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
CID 8544238
dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2563590
3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
CID 9042639
N-(3-cyanothiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2970423
3-(2-amino-2-methylpropyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
CID 66220996
N-(3-cyanothiophen-2-yl)-3,3-dimethylbutanamide
CID 17374418
N-(3-cyanothiophen-2-yl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 8759941
N-(3-cyanothiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907694
N-(3-cyanothiophen-2-yl)-4-ethylbenzamide
CID 8914983
(E)-3-(4-chlorophenyl)-N-(3-cyanothiophen-2-yl)prop-2-enamide
CID 8914890

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium?
The IUPAC name of (4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium (CID 9040917) is (4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium.
What is the SMILES notation for (4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium?
The canonical SMILES for (4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium is C[NH+](CCC(=O)Nc1sccc1C#N)Cc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium?
The InChIKey is COXJNOJBGOJMPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClN3OS/c1-20(11-12-2-4-14(17)5-3-12)8-6-15(21)19-16-13(10-18)7-9-22-16/h2-5,7,9H,6,8,11H2,1H3,(H,19,21)/p+1.
What are the key properties of (4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium?
(4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium has a molecular weight of 334.85 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium is sourced from PubChem (CID 9040917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).