[2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium

C17H19ClN3O2S+ — CID 9298328

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)Nc1ccc(C(N)=O)cc1)Cc1ccc(Cl)s1
InChIInChI=1S/C17H18ClN3O2S/c1-2-9-21(10-14-7-8-15(18)24-14)11-16(22)20-13-5-3-12(4-6-13)17(19)23/h2-8H,1,9-11H2,(H2,19,23)(H,20,22)/p+1
InChIKeyOPNUJWQHAOVFJQ-UHFFFAOYSA-O
MW364.88 g/mol
LogP1.71
Rot. Bonds8

About [2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium

[2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium (PubChem CID 9298328) has the molecular formula C17H19ClN3O2S+ and a molecular weight of 364.88 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium
PubChem CID9298328
Molecular FormulaC17H19ClN3O2S+
Molecular Weight364.88 g/mol
Exact Mass364.09
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)Nc1ccc(C(N)=O)cc1)Cc1ccc(Cl)s1
InChIInChI=1S/C17H18ClN3O2S/c1-2-9-21(10-14-7-8-15(18)24-14)11-16(22)20-13-5-3-12(4-6-13)17(19)23/h2-8H,1,9-11H2,(H2,19,23)(H,20,22)/p+1
InChIKeyOPNUJWQHAOVFJQ-UHFFFAOYSA-O
XLogP1.71
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium
CID 9298432
(5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium
CID 9298661
(5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium
CID 9055774
(5-bromothiophen-2-yl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 9299369
[2-(4-carbamoylanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718114
(5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium
CID 9299824
[2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride
CID 30597
[2-(4-carbamoylanilino)-2-oxoethyl]-(furan-2-ylmethyl)-(thiophen-2-ylmethyl)azanium
CID 8677797
4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide
CID 9298098
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7798307
4-(6-aminohexanoylamino)benzamide
CID 24702559
4-[(3-amino-3-sulfanylidenepropanoyl)amino]benzamide
CID 28942422

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium (CID 9298328) is [2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium is C=CC[NH+](CC(=O)Nc1ccc(C(N)=O)cc1)Cc1ccc(Cl)s1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium?
The InChIKey is OPNUJWQHAOVFJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClN3O2S/c1-2-9-21(10-14-7-8-15(18)24-14)11-16(22)20-13-5-3-12(4-6-13)17(19)23/h2-8H,1,9-11H2,(H2,19,23)(H,20,22)/p+1.
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium?
[2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium has a molecular weight of 364.88 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium is sourced from PubChem (CID 9298328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).