N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

C19H15N5O3S — CID 18281964

IUPACN-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(Sc1nnnn1C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H15N5O3S/c1-10(28-19-21-22-23-24(19)2)18(27)20-11-7-8-14-15(9-11)17(26)13-6-4-3-5-12(13)16(14)25/h3-10H,1-2H3,(H,20,27)
InChIKeyROYTWFCGBPNHQK-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.10
Rot. Bonds4

About N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 18281964) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
PubChem CID18281964
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(Sc1nnnn1C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H15N5O3S/c1-10(28-19-21-22-23-24(19)2)18(27)20-11-7-8-14-15(9-11)17(26)13-6-4-3-5-12(13)16(14)25/h3-10H,1-2H3,(H,20,27)
InChIKeyROYTWFCGBPNHQK-UHFFFAOYSA-N
XLogP2.10
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8988160
N-(9-ethylcarbazol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 4817977
2-(1-methyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16525334
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 43014157
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 25407940
(2R)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 29462838
(2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 29462840
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 8605480
2-(2,4-difluorophenyl)sulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 60597843
N'-[(2R)-2-(1-methyltetrazol-5-yl)sulfanylpropanoyl]benzohydrazide
CID 8873153
(2S)-N-benzyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 7042204
(2R)-N-naphthalen-2-yl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762411

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (CID 18281964) is N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is CC(Sc1nnnn1C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is ROYTWFCGBPNHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-10(28-19-21-22-23-24(19)2)18(27)20-11-7-8-14-15(9-11)17(26)13-6-4-3-5-12(13)16(14)25/h3-10H,1-2H3,(H,20,27).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 393.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 18281964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).