S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate

C23H33ClN4O3S — CID 145307333

IUPACS-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate
SMILESCCN(CCO)CCCC(C)N(C(=O)SCCCC(N)=O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C23H33ClN4O3S/c1-3-27(13-14-29)12-4-6-17(2)28(23(31)32-15-5-7-22(25)30)21-10-11-26-20-16-18(24)8-9-19(20)21/h8-11,16-17,29H,3-7,12-15H2,1-2H3,(H2,25,30)
InChIKeyOUOKYDBAHQMKOH-UHFFFAOYSA-N
MW481.06 g/mol
LogP4.30
Rot. Bonds13

About S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate

S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate (PubChem CID 145307333) has the molecular formula C23H33ClN4O3S and a molecular weight of 481.06 g/mol. Its IUPAC name is S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate.

Molecular Properties

Compound NameS-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate
PubChem CID145307333
Molecular FormulaC23H33ClN4O3S
Molecular Weight481.06 g/mol
Exact Mass480.20
IUPAC NameS-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate
SMILESCCN(CCO)CCCC(C)N(C(=O)SCCCC(N)=O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C23H33ClN4O3S/c1-3-27(13-14-29)12-4-6-17(2)28(23(31)32-15-5-7-22(25)30)21-10-11-26-20-16-18(24)8-9-19(20)21/h8-11,16-17,29H,3-7,12-15H2,1-2H3,(H2,25,30)
InChIKeyOUOKYDBAHQMKOH-UHFFFAOYSA-N
XLogP4.30
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.06
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate?
The IUPAC name of S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate (CID 145307333) is S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate.
What is the SMILES notation for S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate?
The canonical SMILES for S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate is CCN(CCO)CCCC(C)N(C(=O)SCCCC(N)=O)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate?
The InChIKey is OUOKYDBAHQMKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O3S/c1-3-27(13-14-29)12-4-6-17(2)28(23(31)32-15-5-7-22(25)30)21-10-11-26-20-16-18(24)8-9-19(20)21/h8-11,16-17,29H,3-7,12-15H2,1-2H3,(H2,25,30).
What are the key properties of S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate?
S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate has a molecular weight of 481.06 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate is sourced from PubChem (CID 145307333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).