N-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide

C19H21ClN4OS — CID 42809220

IUPACN-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCNc1nc(-c2cccs2)nc2cc(Cl)ccc12
InChIInChI=1S/C19H21ClN4OS/c1-12(2)10-17(25)21-7-8-22-18-14-6-5-13(20)11-15(14)23-19(24-18)16-4-3-9-26-16/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyAVEBMZJRDZTADE-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.59
Rot. Bonds7

About N-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide

N-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide (PubChem CID 42809220) has the molecular formula C19H21ClN4OS and a molecular weight of 388.92 g/mol. Its IUPAC name is N-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide
PubChem CID42809220
Molecular FormulaC19H21ClN4OS
Molecular Weight388.92 g/mol
Exact Mass388.11
IUPAC NameN-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCNc1nc(-c2cccs2)nc2cc(Cl)ccc12
InChIInChI=1S/C19H21ClN4OS/c1-12(2)10-17(25)21-7-8-22-18-14-6-5-13(20)11-15(14)23-19(24-18)16-4-3-9-26-16/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyAVEBMZJRDZTADE-UHFFFAOYSA-N
XLogP4.59
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide?
The IUPAC name of N-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide (CID 42809220) is N-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide is CC(C)CC(=O)NCCNc1nc(-c2cccs2)nc2cc(Cl)ccc12.
What is the InChIKey of N-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide?
The InChIKey is AVEBMZJRDZTADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS/c1-12(2)10-17(25)21-7-8-22-18-14-6-5-13(20)11-15(14)23-19(24-18)16-4-3-9-26-16/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of N-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide?
N-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide has a molecular weight of 388.92 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide is sourced from PubChem (CID 42809220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).