2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide

C23H22N4O2S — CID 31589860

IUPAC2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCCCc1ccc([C@H](NC(=O)Cn2nnc3ccccc3c2=O)c2cccs2)cc1
InChIInChI=1S/C23H22N4O2S/c1-2-6-16-10-12-17(13-11-16)22(20-9-5-14-30-20)24-21(28)15-27-23(29)18-7-3-4-8-19(18)25-26-27/h3-5,7-14,22H,2,6,15H2,1H3,(H,24,28)/t22-/m0/s1
InChIKeyMRMYWDSEYFTONR-QFIPXVFZSA-N
MW418.52 g/mol
LogP3.71
Rot. Bonds7

About 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide

2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 31589860) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID31589860
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCCCc1ccc([C@H](NC(=O)Cn2nnc3ccccc3c2=O)c2cccs2)cc1
InChIInChI=1S/C23H22N4O2S/c1-2-6-16-10-12-17(13-11-16)22(20-9-5-14-30-20)24-21(28)15-27-23(29)18-7-3-4-8-19(18)25-26-27/h3-5,7-14,22H,2,6,15H2,1H3,(H,24,28)/t22-/m0/s1
InChIKeyMRMYWDSEYFTONR-QFIPXVFZSA-N
XLogP3.71
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879286
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55575513
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 27796048
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
N-[1-(4-chlorophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24600817
N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 7529253
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 121349742
N-[(2S)-5-methylhexan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879393
N-(5-methylhexan-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78812534
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46824508
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[(4-propylphenyl)-thiophen-2-ylmethyl]propanamide
CID 24550486

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide (CID 31589860) is 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide is CCCc1ccc([C@H](NC(=O)Cn2nnc3ccccc3c2=O)c2cccs2)cc1.
What is the InChIKey of 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is MRMYWDSEYFTONR-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-2-6-16-10-12-17(13-11-16)22(20-9-5-14-30-20)24-21(28)15-27-23(29)18-7-3-4-8-19(18)25-26-27/h3-5,7-14,22H,2,6,15H2,1H3,(H,24,28)/t22-/m0/s1.
What are the key properties of 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide?
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 31589860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).