tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate

C20H24ClNO2S — CID 23202970

IUPACtert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1Cc2ccccc2C1Cc1ccc(Cl)s1
InChIInChI=1S/C20H24ClNO2S/c1-20(2,3)24-19(23)22(4)17-11-13-7-5-6-8-15(13)16(17)12-14-9-10-18(21)25-14/h5-10,16-17H,11-12H2,1-4H3
InChIKeyPIPQWUMGBRSZJN-UHFFFAOYSA-N
MW377.94 g/mol
LogP5.52
Rot. Bonds3

About tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate

tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate (PubChem CID 23202970) has the molecular formula C20H24ClNO2S and a molecular weight of 377.94 g/mol. Its IUPAC name is tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
PubChem CID23202970
Molecular FormulaC20H24ClNO2S
Molecular Weight377.94 g/mol
Exact Mass377.12
IUPAC Nametert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1Cc2ccccc2C1Cc1ccc(Cl)s1
InChIInChI=1S/C20H24ClNO2S/c1-20(2,3)24-19(23)22(4)17-11-13-7-5-6-8-15(13)16(17)12-14-9-10-18(21)25-14/h5-10,16-17H,11-12H2,1-4H3
InChIKeyPIPQWUMGBRSZJN-UHFFFAOYSA-N
XLogP5.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.94
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate (CID 23202970) is tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1Cc2ccccc2C1Cc1ccc(Cl)s1.
What is the InChIKey of tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The InChIKey is PIPQWUMGBRSZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO2S/c1-20(2,3)24-19(23)22(4)17-11-13-7-5-6-8-15(13)16(17)12-14-9-10-18(21)25-14/h5-10,16-17H,11-12H2,1-4H3.
What are the key properties of tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate has a molecular weight of 377.94 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate is sourced from PubChem (CID 23202970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).