N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

C18H16N4O2S — CID 27856526

IUPACN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESO=C(Cn1nnc2ccccc2c1=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C18H16N4O2S/c23-17(19-14-9-10-25-16-8-4-2-5-12(14)16)11-22-18(24)13-6-1-3-7-15(13)20-21-22/h1-8,14H,9-11H2,(H,19,23)/t14-/m1/s1
InChIKeySCGMZWBILQIBPM-CQSZACIVSA-N
MW352.42 g/mol
LogP2.14
Rot. Bonds3

About N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (PubChem CID 27856526) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
PubChem CID27856526
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESO=C(Cn1nnc2ccccc2c1=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C18H16N4O2S/c23-17(19-14-9-10-25-16-8-4-2-5-12(14)16)11-22-18(24)13-6-1-3-7-15(13)20-21-22/h1-8,14H,9-11H2,(H,19,23)/t14-/m1/s1
InChIKeySCGMZWBILQIBPM-CQSZACIVSA-N
XLogP2.14
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24509431
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 94491684
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetamide
CID 18131308
N-(1-ethylpiperidin-4-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 36813609
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
N-[(1R)-1-cyclopropylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879308
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 94180682
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 39017810
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 127848801
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 71898087
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 55753896

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (CID 27856526) is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is O=C(Cn1nnc2ccccc2c1=O)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The InChIKey is SCGMZWBILQIBPM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16N4O2S/c23-17(19-14-9-10-25-16-8-4-2-5-12(14)16)11-22-18(24)13-6-1-3-7-15(13)20-21-22/h1-8,14H,9-11H2,(H,19,23)/t14-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide has a molecular weight of 352.42 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is sourced from PubChem (CID 27856526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).