thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate

C28H25N3O4S — CID 67013987

IUPACthiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate
SMILESO=C(Nc1ccc(C(=O)C=Cc2cc(N3CCOCC3)c3ccccc3n2)cc1)OCc1cccs1
InChIInChI=1S/C28H25N3O4S/c32-27(20-7-9-21(10-8-20)30-28(33)35-19-23-4-3-17-36-23)12-11-22-18-26(31-13-15-34-16-14-31)24-5-1-2-6-25(24)29-22/h1-12,17-18H,13-16,19H2,(H,30,33)
InChIKeyQKQZVTFKTDFYRV-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.78
Rot. Bonds7

About thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate

thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate (PubChem CID 67013987) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate.

Molecular Properties

Compound Namethiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate
PubChem CID67013987
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Namethiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate
SMILESO=C(Nc1ccc(C(=O)C=Cc2cc(N3CCOCC3)c3ccccc3n2)cc1)OCc1cccs1
InChIInChI=1S/C28H25N3O4S/c32-27(20-7-9-21(10-8-20)30-28(33)35-19-23-4-3-17-36-23)12-11-22-18-26(31-13-15-34-16-14-31)24-5-1-2-6-25(24)29-22/h1-12,17-18H,13-16,19H2,(H,30,33)
InChIKeyQKQZVTFKTDFYRV-UHFFFAOYSA-N
XLogP5.78
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate?
The IUPAC name of thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate (CID 67013987) is thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate.
What is the SMILES notation for thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate?
The canonical SMILES for thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate is O=C(Nc1ccc(C(=O)C=Cc2cc(N3CCOCC3)c3ccccc3n2)cc1)OCc1cccs1.
What is the InChIKey of thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate?
The InChIKey is QKQZVTFKTDFYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c32-27(20-7-9-21(10-8-20)30-28(33)35-19-23-4-3-17-36-23)12-11-22-18-26(31-13-15-34-16-14-31)24-5-1-2-6-25(24)29-22/h1-12,17-18H,13-16,19H2,(H,30,33).
What are the key properties of thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate?
thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate has a molecular weight of 499.59 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate is sourced from PubChem (CID 67013987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).