tert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate

C22H26ClNO4S — CID 122463229

IUPACtert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(=O)c1sc(-c2cc(Cl)c3c(c2)CC(CNC(=O)OC(C)(C)C)O3)c(C)c1C
InChIInChI=1S/C22H26ClNO4S/c1-11-12(2)20(29-19(11)13(3)25)15-7-14-8-16(27-18(14)17(23)9-15)10-24-21(26)28-22(4,5)6/h7,9,16H,8,10H2,1-6H3,(H,24,26)
InChIKeyHHFBWSPCJLSBAY-UHFFFAOYSA-N
MW435.97 g/mol
LogP5.72
Rot. Bonds4

About tert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate

tert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 122463229) has the molecular formula C22H26ClNO4S and a molecular weight of 435.97 g/mol. Its IUPAC name is tert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
PubChem CID122463229
Molecular FormulaC22H26ClNO4S
Molecular Weight435.97 g/mol
Exact Mass435.13
IUPAC Nametert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(=O)c1sc(-c2cc(Cl)c3c(c2)CC(CNC(=O)OC(C)(C)C)O3)c(C)c1C
InChIInChI=1S/C22H26ClNO4S/c1-11-12(2)20(29-19(11)13(3)25)15-7-14-8-16(27-18(14)17(23)9-15)10-24-21(26)28-22(4,5)6/h7,9,16H,8,10H2,1-6H3,(H,24,26)
InChIKeyHHFBWSPCJLSBAY-UHFFFAOYSA-N
XLogP5.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.97
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42366963
N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 26316399
methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
CID 26345434
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 45170812
(2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45206325
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 45230254
1-[5-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]ethanone
CID 144636773
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide
CID 45241051
(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
CID 90190831
N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 123726850
N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 45171388
2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26350428

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate (CID 122463229) is tert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate is CC(=O)c1sc(-c2cc(Cl)c3c(c2)CC(CNC(=O)OC(C)(C)C)O3)c(C)c1C.
What is the InChIKey of tert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is HHFBWSPCJLSBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4S/c1-11-12(2)20(29-19(11)13(3)25)15-7-14-8-16(27-18(14)17(23)9-15)10-24-21(26)28-22(4,5)6/h7,9,16H,8,10H2,1-6H3,(H,24,26).
What are the key properties of tert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 435.97 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(5-acetyl-3,4-dimethylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 122463229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).