tert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate

C18H21N3O3S — CID 11703216

IUPACtert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)NCC#N
InChIInChI=1S/C18H21N3O3S/c1-18(2,3)24-17(23)21-14(16(22)20-9-8-19)10-12-11-25-15-7-5-4-6-13(12)15/h4-7,11,14H,9-10H2,1-3H3,(H,20,22)(H,21,23)/t14-/m0/s1
InChIKeyNUTWPMXNWZRDOX-AWEZNQCLSA-N
MW359.45 g/mol
LogP2.98
Rot. Bonds5

About tert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 11703216) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID11703216
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Nametert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)NCC#N
InChIInChI=1S/C18H21N3O3S/c1-18(2,3)24-17(23)21-14(16(22)20-9-8-19)10-12-11-25-15-7-5-4-6-13(12)15/h4-7,11,14H,9-10H2,1-3H3,(H,20,22)(H,21,23)/t14-/m0/s1
InChIKeyNUTWPMXNWZRDOX-AWEZNQCLSA-N
XLogP2.98
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate (CID 11703216) is tert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is NUTWPMXNWZRDOX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-18(2,3)24-17(23)21-14(16(22)20-9-8-19)10-12-11-25-15-7-5-4-6-13(12)15/h4-7,11,14H,9-10H2,1-3H3,(H,20,22)(H,21,23)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 359.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11703216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).