tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate

C24H34N4O3S — CID 57341140

IUPACtert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)CCCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21
InChIInChI=1S/C24H34N4O3S/c1-24(2,3)31-23(30)28(14-15-29)13-6-12-27-11-4-7-18-17-19(9-10-20(18)27)26-22(25)21-8-5-16-32-21/h5,8-10,16-17,29H,4,6-7,11-15H2,1-3H3,(H2,25,26)
InChIKeyAJHKSOQTDWEULO-UHFFFAOYSA-N
MW458.63 g/mol
LogP4.16
Rot. Bonds8

About tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 57341140) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate
PubChem CID57341140
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Nametert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)CCCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21
InChIInChI=1S/C24H34N4O3S/c1-24(2,3)31-23(30)28(14-15-29)13-6-12-27-11-4-7-18-17-19(9-10-20(18)27)26-22(25)21-8-5-16-32-21/h5,8-10,16-17,29H,4,6-7,11-15H2,1-3H3,(H2,25,26)
InChIKeyAJHKSOQTDWEULO-UHFFFAOYSA-N
XLogP4.16
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate (CID 57341140) is tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate is CC(C)(C)OC(=O)N(CCO)CCCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.
What is the InChIKey of tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is AJHKSOQTDWEULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-24(2,3)31-23(30)28(14-15-29)13-6-12-27-11-4-7-18-17-19(9-10-20(18)27)26-22(25)21-8-5-16-32-21/h5,8-10,16-17,29H,4,6-7,11-15H2,1-3H3,(H2,25,26).
What are the key properties of tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 458.63 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 57341140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).