tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C28H30ClNO4S — CID 91054506

IUPACtert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(O)c1cccc(Cl)c1)C1CCc2ccc(-c3ccc(C=O)s3)cc2C1
InChIInChI=1S/C28H30ClNO4S/c1-28(2,3)34-27(33)30(16-25(32)19-5-4-6-22(29)14-19)23-10-9-18-7-8-20(13-21(18)15-23)26-12-11-24(17-31)35-26/h4-8,11-14,17,23,25,32H,9-10,15-16H2,1-3H3
InChIKeyHJWQSQLFBHBMHP-UHFFFAOYSA-N
MW512.07 g/mol
LogP6.71
Rot. Bonds6

About tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 91054506) has the molecular formula C28H30ClNO4S and a molecular weight of 512.07 g/mol. Its IUPAC name is tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID91054506
Molecular FormulaC28H30ClNO4S
Molecular Weight512.07 g/mol
Exact Mass511.16
IUPAC Nametert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(O)c1cccc(Cl)c1)C1CCc2ccc(-c3ccc(C=O)s3)cc2C1
InChIInChI=1S/C28H30ClNO4S/c1-28(2,3)34-27(33)30(16-25(32)19-5-4-6-22(29)14-19)23-10-9-18-7-8-20(13-21(18)15-23)26-12-11-24(17-31)35-26/h4-8,11-14,17,23,25,32H,9-10,15-16H2,1-3H3
InChIKeyHJWQSQLFBHBMHP-UHFFFAOYSA-N
XLogP6.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.07
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 91054506) is tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CC(C)(C)OC(=O)N(CC(O)c1cccc(Cl)c1)C1CCc2ccc(-c3ccc(C=O)s3)cc2C1.
What is the InChIKey of tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is HJWQSQLFBHBMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO4S/c1-28(2,3)34-27(33)30(16-25(32)19-5-4-6-22(29)14-19)23-10-9-18-7-8-20(13-21(18)15-23)26-12-11-24(17-31)35-26/h4-8,11-14,17,23,25,32H,9-10,15-16H2,1-3H3.
What are the key properties of tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 512.07 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 91054506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).