tert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

C25H24N2O3S — CID 123472859

IUPACtert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2c(-c3ccc(-c4ccc(O)c(C#N)c4)s3)cccc21
InChIInChI=1S/C25H24N2O3S/c1-25(2,3)30-24(29)27-20-9-8-17-18(20)5-4-6-19(17)23-12-11-22(31-23)15-7-10-21(28)16(13-15)14-26/h4-7,10-13,20,28H,8-9H2,1-3H3,(H,27,29)
InChIKeyYRLMTYNFMONIIE-UHFFFAOYSA-N
MW432.55 g/mol
LogP6.17
Rot. Bonds3

About tert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 123472859) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is tert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID123472859
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Nametert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2c(-c3ccc(-c4ccc(O)c(C#N)c4)s3)cccc21
InChIInChI=1S/C25H24N2O3S/c1-25(2,3)30-24(29)27-20-9-8-17-18(20)5-4-6-19(17)23-12-11-22(31-23)15-7-10-21(28)16(13-15)14-26/h4-7,10-13,20,28H,8-9H2,1-3H3,(H,27,29)
InChIKeyYRLMTYNFMONIIE-UHFFFAOYSA-N
XLogP6.17
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 123472859) is tert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2c(-c3ccc(-c4ccc(O)c(C#N)c4)s3)cccc21.
What is the InChIKey of tert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is YRLMTYNFMONIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-25(2,3)30-24(29)27-20-9-8-17-18(20)5-4-6-19(17)23-12-11-22(31-23)15-7-10-21(28)16(13-15)14-26/h4-7,10-13,20,28H,8-9H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 432.55 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 123472859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).