3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide

C17H12ClN3O4S — CID 6018443

IUPAC3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)N/N=C\c3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C17H12ClN3O4S/c1-25-12-5-6-13-14(8-12)26-16(15(13)18)17(22)20-19-9-10-3-2-4-11(7-10)21(23)24/h2-9H,1H3,(H,20,22)/b19-9-
InChIKeySXSRJSHFYKOODZ-OCKHKDLRSA-N
MW389.82 g/mol
LogP4.24
Rot. Bonds5

About 3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 6018443) has the molecular formula C17H12ClN3O4S and a molecular weight of 389.82 g/mol. Its IUPAC name is 3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID6018443
Molecular FormulaC17H12ClN3O4S
Molecular Weight389.82 g/mol
Exact Mass389.02
IUPAC Name3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)N/N=C\c3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C17H12ClN3O4S/c1-25-12-5-6-13-14(8-12)26-16(15(13)18)17(22)20-19-9-10-3-2-4-11(7-10)21(23)24/h2-9H,1H3,(H,20,22)/b19-9-
InChIKeySXSRJSHFYKOODZ-OCKHKDLRSA-N
XLogP4.24
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4150525
[4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3396585
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
3-chloro-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5416445
3-chloro-N-[(4-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 968649
N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3989885
3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4150513
N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 947524
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
[3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3694918
N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496222
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 774611

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 6018443) is 3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)N/N=C\c3cccc([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of 3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is SXSRJSHFYKOODZ-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H12ClN3O4S/c1-25-12-5-6-13-14(8-12)26-16(15(13)18)17(22)20-19-9-10-3-2-4-11(7-10)21(23)24/h2-9H,1H3,(H,20,22)/b19-9-.
What are the key properties of 3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 389.82 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6018443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).