tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate

C21H24N2O4S — CID 123689220

IUPACtert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate
SMILESCOc1cccc(Oc2ccc3c(c2)CC(NC(=O)OC(C)(C)C)C(=S)N3)c1
InChIInChI=1S/C21H24N2O4S/c1-21(2,3)27-20(24)23-18-11-13-10-16(8-9-17(13)22-19(18)28)26-15-7-5-6-14(12-15)25-4/h5-10,12,18H,11H2,1-4H3,(H,22,28)(H,23,24)
InChIKeyCUEAFCQSJPQQSO-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.68
Rot. Bonds4

About tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate

tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate (PubChem CID 123689220) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate
PubChem CID123689220
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nametert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate
SMILESCOc1cccc(Oc2ccc3c(c2)CC(NC(=O)OC(C)(C)C)C(=S)N3)c1
InChIInChI=1S/C21H24N2O4S/c1-21(2,3)27-20(24)23-18-11-13-10-16(8-9-17(13)22-19(18)28)26-15-7-5-6-14(12-15)25-4/h5-10,12,18H,11H2,1-4H3,(H,22,28)(H,23,24)
InChIKeyCUEAFCQSJPQQSO-UHFFFAOYSA-N
XLogP4.68
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate (CID 123689220) is tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate is COc1cccc(Oc2ccc3c(c2)CC(NC(=O)OC(C)(C)C)C(=S)N3)c1.
What is the InChIKey of tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate?
The InChIKey is CUEAFCQSJPQQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-21(2,3)27-20(24)23-18-11-13-10-16(8-9-17(13)22-19(18)28)26-15-7-5-6-14(12-15)25-4/h5-10,12,18H,11H2,1-4H3,(H,22,28)(H,23,24).
What are the key properties of tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate?
tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate has a molecular weight of 400.50 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate is sourced from PubChem (CID 123689220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).