2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide

C32H37N5O6S — CID 144937771

IUPAC2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide
SMILES[H]/N=C(\C#Cc1cccc(NC(=O)NCCOCCOCCOCCOC)c1)c1ccc(Sc2ccccc2C(N)=O)cc1N
InChIInChI=1S/C32H37N5O6S/c1-40-15-16-42-19-20-43-18-17-41-14-13-36-32(39)37-24-6-4-5-23(21-24)9-12-28(33)26-11-10-25(22-29(26)34)44-30-8-3-2-7-27(30)31(35)38/h2-8,10-11,21-22,33H,13-20,34H2,1H3,(H2,35,38)(H2,36,37,39)/b33-28+
InChIKeyUZAZUPDFARXQDT-PJJLUWSFSA-N
MW619.74 g/mol
LogP3.76
Rot. Bonds17

About 2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide

2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide (PubChem CID 144937771) has the molecular formula C32H37N5O6S and a molecular weight of 619.74 g/mol. Its IUPAC name is 2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide.

Molecular Properties

Compound Name2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide
PubChem CID144937771
Molecular FormulaC32H37N5O6S
Molecular Weight619.74 g/mol
Exact Mass619.25
IUPAC Name2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide
SMILES[H]/N=C(\C#Cc1cccc(NC(=O)NCCOCCOCCOCCOC)c1)c1ccc(Sc2ccccc2C(N)=O)cc1N
InChIInChI=1S/C32H37N5O6S/c1-40-15-16-42-19-20-43-18-17-41-14-13-36-32(39)37-24-6-4-5-23(21-24)9-12-28(33)26-11-10-25(22-29(26)34)44-30-8-3-2-7-27(30)31(35)38/h2-8,10-11,21-22,33H,13-20,34H2,1H3,(H2,35,38)(H2,36,37,39)/b33-28+
InChIKeyUZAZUPDFARXQDT-PJJLUWSFSA-N
XLogP3.76
TPSA171.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.74
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825525
2-[[3-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
CID 126503670
2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate
CID 126760820
1-[3-(1-aminoethyl)phenyl]-3-(2-methoxyethyl)urea
CID 61340896
2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide
CID 129015221
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methoxybenzamide
CID 60802580
1-(3,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 47135210
methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate
CID 86994039
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
3-(2-methoxyethylcarbamoylamino)-N,N-dimethylbenzamide
CID 47201886
1-(2-methoxyethyl)-3-(4-methylsulfanylphenyl)urea
CID 47033133
1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
CID 24626919

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide?
The IUPAC name of 2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide (CID 144937771) is 2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide.
What is the SMILES notation for 2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide?
The canonical SMILES for 2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide is [H]/N=C(\C#Cc1cccc(NC(=O)NCCOCCOCCOCCOC)c1)c1ccc(Sc2ccccc2C(N)=O)cc1N.
What is the InChIKey of 2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide?
The InChIKey is UZAZUPDFARXQDT-PJJLUWSFSA-N. The full InChI is InChI=1S/C32H37N5O6S/c1-40-15-16-42-19-20-43-18-17-41-14-13-36-32(39)37-24-6-4-5-23(21-24)9-12-28(33)26-11-10-25(22-29(26)34)44-30-8-3-2-7-27(30)31(35)38/h2-8,10-11,21-22,33H,13-20,34H2,1H3,(H2,35,38)(H2,36,37,39)/b33-28+.
What are the key properties of 2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide?
2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide has a molecular weight of 619.74 g/mol, XLogP of 3.76, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]prop-2-ynimidoyl]phenyl]sulfanylbenzamide is sourced from PubChem (CID 144937771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).