tert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate

C21H26N2O4S — CID 141382407

IUPACtert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate
SMILESCOc1cccc(Oc2ccc3c(c2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](S)N3)c1
InChIInChI=1S/C21H26N2O4S/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/h5-10,12,18-19,22,28H,11H2,1-4H3,(H,23,24)/t18-,19-/m1/s1
InChIKeyWRVXJGFGSZFYBQ-RTBURBONSA-N
MW402.52 g/mol
LogP4.60
Rot. Bonds4

About tert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate

tert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate (PubChem CID 141382407) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate
PubChem CID141382407
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nametert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate
SMILESCOc1cccc(Oc2ccc3c(c2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](S)N3)c1
InChIInChI=1S/C21H26N2O4S/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/h5-10,12,18-19,22,28H,11H2,1-4H3,(H,23,24)/t18-,19-/m1/s1
InChIKeyWRVXJGFGSZFYBQ-RTBURBONSA-N
XLogP4.60
TPSA68.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]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

tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 123689220
tert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate
CID 90051443
tert-butyl N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 22182075
tert-butyl N-[(3R)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 134129728
tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate
CID 95240515
tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate
CID 90273225
tert-butyl N-[(3R)-6-(difluoromethoxy)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 178034413
tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate
CID 140853603
tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate
CID 110153358
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate
CID 11142803
tert-butyl N-[(3S)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]carbamate
CID 134361248

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate (CID 141382407) is tert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate is COc1cccc(Oc2ccc3c(c2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](S)N3)c1.
What is the InChIKey of tert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate?
The InChIKey is WRVXJGFGSZFYBQ-RTBURBONSA-N. The full InChI is InChI=1S/C21H26N2O4S/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/h5-10,12,18-19,22,28H,11H2,1-4H3,(H,23,24)/t18-,19-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate?
tert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate has a molecular weight of 402.52 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-6-(3-methoxyphenoxy)-2-sulfanyl-1,2,3,4-tetrahydroquinolin-3-yl]carbamate is sourced from PubChem (CID 141382407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).