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

C20H20N4O4S — CID 3934361

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESN#Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2
InChIInChI=1S/C20H20N4O4S/c21-12-16-14-3-1-2-4-18(14)29-20(16)22-19(25)15-11-13(24(26)27)5-6-17(15)23-7-9-28-10-8-23/h5-6,11H,1-4,7-10H2,(H,22,25)
InChIKeyZXDVIAKMTXGQTC-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.50
Rot. Bonds4

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 3934361) 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)-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID3934361
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESN#Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2
InChIInChI=1S/C20H20N4O4S/c21-12-16-14-3-1-2-4-18(14)29-20(16)22-19(25)15-11-13(24(26)27)5-6-17(15)23-7-9-28-10-8-23/h5-6,11H,1-4,7-10H2,(H,22,25)
InChIKeyZXDVIAKMTXGQTC-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-methyl-5-(morpholine-4-carbonyl)-thiophen-2-yl]-4-nitro-benzamide
CID 3141589
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-nitro-4-(4-morpholinyl)benzamide
CID 3255937
N-(4-{[2-(4-morpholinyl)-5-nitrobenzoyl]amino}phenyl)-2-thiophenecarboxamide
CID 4982458
2-morpholin-4-yl-5-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 7408936
ethyl 3-cyano-2-(2-nitrobenzamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 4671487
6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3709965
6-methyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 76329070
2-[(2-Methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219295
N-ethyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1328867
Cambridge id 5869051
CID 1591166
N-(2-methoxyethyl)-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1880228
N-(2-methoxyethyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1926299

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-yl-5-nitrobenzamide (CID 3934361) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-yl-5-nitrobenzamide is N#Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is ZXDVIAKMTXGQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c21-12-16-14-3-1-2-4-18(14)29-20(16)22-19(25)15-11-13(24(26)27)5-6-17(15)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)-2-morpholin-4-yl-5-nitrobenzamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-yl-5-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)-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 3934361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).