2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one

C27H26N4O2S — CID 135953952

IUPAC2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one
SMILESCCN(CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C27H26N4O2S/c1-2-30(16-25-28-21-13-7-6-12-20(21)27(33)29-25)17-26(32)31-22-14-8-9-15-24(22)34-18-23(31)19-10-4-3-5-11-19/h3-15,23H,2,16-18H2,1H3,(H,28,29,33)/t23-/m1/s1
InChIKeyDNDSAVDMRLJFAB-HSZRJFAPSA-N
MW470.60 g/mol
LogP4.63
Rot. Bonds6

About 2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one

2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one (PubChem CID 135953952) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one
PubChem CID135953952
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one
SMILESCCN(CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C27H26N4O2S/c1-2-30(16-25-28-21-13-7-6-12-20(21)27(33)29-25)17-26(32)31-22-14-8-9-15-24(22)34-18-23(31)19-10-4-3-5-11-19/h3-15,23H,2,16-18H2,1H3,(H,28,29,33)/t23-/m1/s1
InChIKeyDNDSAVDMRLJFAB-HSZRJFAPSA-N
XLogP4.63
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135873444
2-[[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]methyl]-3H-quinazolin-4-one
CID 135569895
N-ethyl-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135824653
5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 135715113
(3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135754026
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 46824614
4-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]benzamide
CID 135926229
N-(2,6-dimethylphenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808330
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-fluorophenyl)acetamide
CID 135808434
N-[(3-chlorophenyl)methyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808460
(5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 135754022
2-[[ethyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135808474

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one (CID 135953952) is 2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one is CCN(CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one?
The InChIKey is DNDSAVDMRLJFAB-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-2-30(16-25-28-21-13-7-6-12-20(21)27(33)29-25)17-26(32)31-22-14-8-9-15-24(22)34-18-23(31)19-10-4-3-5-11-19/h3-15,23H,2,16-18H2,1H3,(H,28,29,33)/t23-/m1/s1.
What are the key properties of 2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one?
2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one has a molecular weight of 470.60 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135953952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).