(5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium

C17H18ClFN3O2S+ — CID 9298126

IUPAC(5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)NC(=O)Nc1ccccc1F)Cc1ccc(Cl)s1
InChIInChI=1S/C17H17ClFN3O2S/c1-2-9-22(10-12-7-8-15(18)25-12)11-16(23)21-17(24)20-14-6-4-3-5-13(14)19/h2-8H,1,9-11H2,(H2,20,21,23,24)/p+1
InChIKeyLZHLJBVDWCWHCB-UHFFFAOYSA-O
MW382.87 g/mol
LogP2.46
Rot. Bonds7

About (5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium

(5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium (PubChem CID 9298126) has the molecular formula C17H18ClFN3O2S+ and a molecular weight of 382.87 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium
PubChem CID9298126
Molecular FormulaC17H18ClFN3O2S+
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Name(5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)NC(=O)Nc1ccccc1F)Cc1ccc(Cl)s1
InChIInChI=1S/C17H17ClFN3O2S/c1-2-9-22(10-12-7-8-15(18)25-12)11-16(23)21-17(24)20-14-6-4-3-5-13(14)19/h2-8H,1,9-11H2,(H2,20,21,23,24)/p+1
InChIKeyLZHLJBVDWCWHCB-UHFFFAOYSA-O
XLogP2.46
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.46
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-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
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055562
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-fluorophenyl)propanamide
CID 24589254
3-[(3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-N-(2-fluorophenyl)propanamide
CID 42288549
1-ethenyl-3-(2-fluorophenyl)urea
CID 108909167
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750216
(2S)-2-chloro-N-[(2-fluorophenyl)carbamoyl]propanamide
CID 93258112
2-(1-adamantylamino)-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 7666448
N-[(2-fluorophenyl)carbamoyl]-2-(N-methylanilino)acetamide
CID 8689408
N-[(2-fluorophenyl)carbamoyl]-2-piperidin-1-ylacetamide
CID 8894654
5-[(2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 62964130

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium (CID 9298126) is (5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium is C=CC[NH+](CC(=O)NC(=O)Nc1ccccc1F)Cc1ccc(Cl)s1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium?
The InChIKey is LZHLJBVDWCWHCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17ClFN3O2S/c1-2-9-22(10-12-7-8-15(18)25-12)11-16(23)21-17(24)20-14-6-4-3-5-13(14)19/h2-8H,1,9-11H2,(H2,20,21,23,24)/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium?
(5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium has a molecular weight of 382.87 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-prop-2-enylazanium is sourced from PubChem (CID 9298126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).