N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide

C20H20N4O4S — CID 3255937

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
SMILESN#Cc1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C20H20N4O4S/c21-12-15-14-3-1-2-4-18(14)29-20(15)22-19(25)13-5-6-16(17(11-13)24(26)27)23-7-9-28-10-8-23/h5-6,11H,1-4,7-10H2,(H,22,25)
InChIKeyVWFFSYLPEUQLGL-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.50
Rot. Bonds4

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 3255937) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID3255937
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
SMILESN#Cc1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C20H20N4O4S/c21-12-15-14-3-1-2-4-18(14)29-20(15)22-19(25)13-5-6-16(17(11-13)24(26)27)23-7-9-28-10-8-23/h5-6,11H,1-4,7-10H2,(H,22,25)
InChIKeyVWFFSYLPEUQLGL-UHFFFAOYSA-N
XLogP3.50
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 3934361
N-[3-Cyano-4-methyl-5-(morpholine-4-carbonyl)-thiophen-2-yl]-4-nitro-benzamide
CID 3141589
4-(dimethylamino)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-nitrobenzamide
CID 24978892
N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-4-nitrobenzamide
CID 591466
Ethyl 2-(4-(4-ethylpiperazin-1-yl)-3-nitrobenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 3811037
N-(3-cyano-4,5-dimethyl(2-thienyl))(3-nitro-4-piperidylphenyl)carboxamide
CID 2963831
2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2976709
ethyl 3-cyano-2-(3-nitrobenzamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 4067267
ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4072909
N-[3-cyano-4-methyl-5-(piperidylcarbonyl)(2-thienyl)](3-nitrophenyl)carboxamid e
CID 1131504
N-[3-cyano-4-methyl-5-(piperidin-1-ylcarbonyl)thiophen-2-yl]-4-nitrobenzamide
CID 1255615
2-({[4-(morpholin-4-yl)-3-nitrophenyl]carbonyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2852187

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide (CID 3255937) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide is N#Cc1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is VWFFSYLPEUQLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c21-12-15-14-3-1-2-4-18(14)29-20(15)22-19(25)13-5-6-16(17(11-13)24(26)27)23-7-9-28-10-8-23/h5-6,11H,1-4,7-10H2,(H,22,25).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 412.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 3255937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).