2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate

C23H25N3O3S — CID 68724839

IUPAC2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)COC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C23H25N3O3S/c1-15(2)14-29-23(28)25-13-16-5-7-17(8-6-16)22(27)26-20-12-18(9-10-19(20)24)21-4-3-11-30-21/h3-12,15H,13-14,24H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyKOCALMSGSXSQDC-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.13
Rot. Bonds7

About 2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate

2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 68724839) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID68724839
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)COC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C23H25N3O3S/c1-15(2)14-29-23(28)25-13-16-5-7-17(8-6-16)22(27)26-20-12-18(9-10-19(20)24)21-4-3-11-30-21/h3-12,15H,13-14,24H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyKOCALMSGSXSQDC-UHFFFAOYSA-N
XLogP5.13
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of 2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 68724839) is 2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate is CC(C)COC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of 2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is KOCALMSGSXSQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15(2)14-29-23(28)25-13-16-5-7-17(8-6-16)22(27)26-20-12-18(9-10-19(20)24)21-4-3-11-30-21/h3-12,15H,13-14,24H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 423.54 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 68724839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).