[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid

C22H22N4O4S — CID 89437890

IUPAC[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid
SMILESCCNC(=O)C(NC(=O)O)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C22H22N4O4S/c1-2-24-21(28)19(26-22(29)30)13-5-7-14(8-6-13)20(27)25-17-12-15(9-10-16(17)23)18-4-3-11-31-18/h3-12,19,26H,2,23H2,1H3,(H,24,28)(H,25,27)(H,29,30)
InChIKeyOCZSNTLMBIGVBU-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.69
Rot. Bonds7

About [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid

[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid (PubChem CID 89437890) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid
PubChem CID89437890
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid
SMILESCCNC(=O)C(NC(=O)O)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C22H22N4O4S/c1-2-24-21(28)19(26-22(29)30)13-5-7-14(8-6-13)20(27)25-17-12-15(9-10-16(17)23)18-4-3-11-31-18/h3-12,19,26H,2,23H2,1H3,(H,24,28)(H,25,27)(H,29,30)
InChIKeyOCZSNTLMBIGVBU-UHFFFAOYSA-N
XLogP3.69
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-amino-3-(ethylamino)-3-oxopropyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 76625451
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913825
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
(2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid
CID 25012986
[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate
CID 24783960
2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide
CID 67279472
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-trimethylsilylpropyl)benzamide
CID 58283961
N-(2-amino-5-thiophen-2-ylphenyl)-4-[bis[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 24947291
(2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid
CID 89441376
propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25156236
N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-[methoxy(methyl)phosphanyl]oxyethyl]benzamide
CID 143614063
N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 24783185

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid?
The IUPAC name of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid (CID 89437890) is [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid.
What is the SMILES notation for [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid?
The canonical SMILES for [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid is CCNC(=O)C(NC(=O)O)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid?
The InChIKey is OCZSNTLMBIGVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-2-24-21(28)19(26-22(29)30)13-5-7-14(8-6-13)20(27)25-17-12-15(9-10-16(17)23)18-4-3-11-31-18/h3-12,19,26H,2,23H2,1H3,(H,24,28)(H,25,27)(H,29,30).
What are the key properties of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid?
[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid has a molecular weight of 438.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 89437890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).