(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide

C21H17ClN4O3S — CID 40840702

IUPAC(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)n1nnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C21H17ClN4O3S/c1-12(19(27)23-16-10-14(22)8-9-17(16)29-2)26-21(28)15-11-18(30-20(15)24-25-26)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,27)/t12-/m0/s1
InChIKeyJKLUXLRZBGKTCI-LBPRGKRZSA-N
MW440.91 g/mol
LogP4.38
Rot. Bonds5

About (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide

(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide (PubChem CID 40840702) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide
PubChem CID40840702
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)n1nnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C21H17ClN4O3S/c1-12(19(27)23-16-10-14(22)8-9-17(16)29-2)26-21(28)15-11-18(30-20(15)24-25-26)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,27)/t12-/m0/s1
InChIKeyJKLUXLRZBGKTCI-LBPRGKRZSA-N
XLogP4.38
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(5-chloro-2-methylphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide
CID 40776195
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 23409821
methyl (2S)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanoate
CID 1426424
(2R)-N-(4-ethylphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide
CID 7540813
ethyl (2R)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanoate
CID 1426430
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 23409888
(2S)-N-(4-chlorophenyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7708724
N-(2-ethoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44638739
N-(5-chloro-2-methoxyphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16805570
3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550581
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639176
N-(2-methoxy-5-methylphenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410069

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide (CID 40840702) is (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide is COc1ccc(Cl)cc1NC(=O)[C@H](C)n1nnc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide?
The InChIKey is JKLUXLRZBGKTCI-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-12(19(27)23-16-10-14(22)8-9-17(16)29-2)26-21(28)15-11-18(30-20(15)24-25-26)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,27)/t12-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide?
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide has a molecular weight of 440.91 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide is sourced from PubChem (CID 40840702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).