N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide

C23H19ClN4O3S — CID 135703446

IUPACN-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C23H19ClN4O3S/c1-2-28(13-20-26-18-12-15(24)8-9-17(18)21(29)27-20)23(31)14-5-3-6-16(11-14)25-22(30)19-7-4-10-32-19/h3-12H,2,13H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyIJDJXJWMZCYSIG-UHFFFAOYSA-N
MW466.95 g/mol
LogP4.55
Rot. Bonds6

About N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 135703446) has the molecular formula C23H19ClN4O3S and a molecular weight of 466.95 g/mol. Its IUPAC name is N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID135703446
Molecular FormulaC23H19ClN4O3S
Molecular Weight466.95 g/mol
Exact Mass466.09
IUPAC NameN-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C23H19ClN4O3S/c1-2-28(13-20-26-18-12-15(24)8-9-17(18)21(29)27-20)23(31)14-5-3-6-16(11-14)25-22(30)19-7-4-10-32-19/h3-12H,2,13H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyIJDJXJWMZCYSIG-UHFFFAOYSA-N
XLogP4.55
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 135703446) is N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide is CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is IJDJXJWMZCYSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S/c1-2-28(13-20-26-18-12-15(24)8-9-17(18)21(29)27-20)23(31)14-5-3-6-16(11-14)25-22(30)19-7-4-10-32-19/h3-12H,2,13H2,1H3,(H,25,30)(H,26,27,29).
What are the key properties of N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 466.95 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 135703446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).