3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide

C20H18ClN3O4S — CID 2893213

IUPAC3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc([N+](=O)[O-])c(N2CCOCC2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H18ClN3O4S/c1-12-10-16(24(26)27)15(23-6-8-28-9-7-23)11-14(12)22-20(25)19-18(21)13-4-2-3-5-17(13)29-19/h2-5,10-11H,6-9H2,1H3,(H,22,25)
InChIKeyDHNKRZBMJZOMEY-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.86
Rot. Bonds4

About 3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 2893213) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide
PubChem CID2893213
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Name3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc([N+](=O)[O-])c(N2CCOCC2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H18ClN3O4S/c1-12-10-16(24(26)27)15(23-6-8-28-9-7-23)11-14(12)22-20(25)19-18(21)13-4-2-3-5-17(13)29-19/h2-5,10-11H,6-9H2,1H3,(H,22,25)
InChIKeyDHNKRZBMJZOMEY-UHFFFAOYSA-N
XLogP4.86
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide (CID 2893213) is 3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide is Cc1cc([N+](=O)[O-])c(N2CCOCC2)cc1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is DHNKRZBMJZOMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-12-10-16(24(26)27)15(23-6-8-28-9-7-23)11-14(12)22-20(25)19-18(21)13-4-2-3-5-17(13)29-19/h2-5,10-11H,6-9H2,1H3,(H,22,25).
What are the key properties of 3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 431.90 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2893213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).