N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide

C17H13N5O3S3 — CID 2229917

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1nnc(Sc2ccc(C(=O)Nc3sc(C)c(C)c3C#N)cc2[N+](=O)[O-])s1
InChIInChI=1S/C17H13N5O3S3/c1-8-9(2)26-16(12(8)7-18)19-15(23)11-4-5-14(13(6-11)22(24)25)28-17-21-20-10(3)27-17/h4-6H,1-3H3,(H,19,23)
InChIKeyFKMZDMGSDNIEIV-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.71
Rot. Bonds5

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 2229917) has the molecular formula C17H13N5O3S3 and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide
PubChem CID2229917
Molecular FormulaC17H13N5O3S3
Molecular Weight431.52 g/mol
Exact Mass431.02
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1nnc(Sc2ccc(C(=O)Nc3sc(C)c(C)c3C#N)cc2[N+](=O)[O-])s1
InChIInChI=1S/C17H13N5O3S3/c1-8-9(2)26-16(12(8)7-18)19-15(23)11-4-5-14(13(6-11)22(24)25)28-17-21-20-10(3)27-17/h4-6H,1-3H3,(H,19,23)
InChIKeyFKMZDMGSDNIEIV-UHFFFAOYSA-N
XLogP4.71
TPSA121.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide
CID 4179547
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274357
2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 2228043
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,5-dimethylbenzamide
CID 969407
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3H-benzimidazole-5-carboxamide
CID 60630447
3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
CID 61112822
N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 22779082
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide
CID 60567740
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,4-diethoxybenzamide
CID 43981375
N-(3-cyano-4,5-dimethylthiophen-2-yl)-1H-indazole-6-carboxamide
CID 62905439
4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
CID 102850904
4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 2800841

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide (CID 2229917) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide is Cc1nnc(Sc2ccc(C(=O)Nc3sc(C)c(C)c3C#N)cc2[N+](=O)[O-])s1.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is FKMZDMGSDNIEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3S3/c1-8-9(2)26-16(12(8)7-18)19-15(23)11-4-5-14(13(6-11)22(24)25)28-17-21-20-10(3)27-17/h4-6H,1-3H3,(H,19,23).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 431.52 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 2229917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).