tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate

C22H29FN2O4S — CID 55868004

IUPACtert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate
SMILESCOCc1c(C(=O)NCCCN(C(=O)OC(C)(C)C)C2CC2)sc2cccc(F)c12
InChIInChI=1S/C22H29FN2O4S/c1-22(2,3)29-21(27)25(14-9-10-14)12-6-11-24-20(26)19-15(13-28-4)18-16(23)7-5-8-17(18)30-19/h5,7-8,14H,6,9-13H2,1-4H3,(H,24,26)
InChIKeyXJRYMPOKWVEYLV-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.71
Rot. Bonds8

About tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate

tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate (PubChem CID 55868004) has the molecular formula C22H29FN2O4S and a molecular weight of 436.55 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate
PubChem CID55868004
Molecular FormulaC22H29FN2O4S
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Nametert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate
SMILESCOCc1c(C(=O)NCCCN(C(=O)OC(C)(C)C)C2CC2)sc2cccc(F)c12
InChIInChI=1S/C22H29FN2O4S/c1-22(2,3)29-21(27)25(14-9-10-14)12-6-11-24-20(26)19-15(13-28-4)18-16(23)7-5-8-17(18)30-19/h5,7-8,14H,6,9-13H2,1-4H3,(H,24,26)
InChIKeyXJRYMPOKWVEYLV-UHFFFAOYSA-N
XLogP4.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]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-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate (CID 55868004) is tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate is COCc1c(C(=O)NCCCN(C(=O)OC(C)(C)C)C2CC2)sc2cccc(F)c12.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate?
The InChIKey is XJRYMPOKWVEYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O4S/c1-22(2,3)29-21(27)25(14-9-10-14)12-6-11-24-20(26)19-15(13-28-4)18-16(23)7-5-8-17(18)30-19/h5,7-8,14H,6,9-13H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate?
tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate has a molecular weight of 436.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 55868004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).