[1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate

C29H20ClN3O4S — CID 4318962

IUPAC[1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)NN=Cc1c(OC(=O)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C29H20ClN3O4S/c30-26-21-12-6-7-13-24(21)38-27(26)28(35)31-17-25(34)33-32-16-22-20-11-5-4-8-18(20)14-15-23(22)37-29(36)19-9-2-1-3-10-19/h1-16H,17H2,(H,31,35)(H,33,34)
InChIKeyASPPDUUKLJKWRE-UHFFFAOYSA-N
MW542.02 g/mol
LogP5.81
Rot. Bonds7

About [1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate

[1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate (PubChem CID 4318962) has the molecular formula C29H20ClN3O4S and a molecular weight of 542.02 g/mol. Its IUPAC name is [1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
PubChem CID4318962
Molecular FormulaC29H20ClN3O4S
Molecular Weight542.02 g/mol
Exact Mass541.09
IUPAC Name[1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)NN=Cc1c(OC(=O)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C29H20ClN3O4S/c30-26-21-12-6-7-13-24(21)38-27(26)28(35)31-17-25(34)33-32-16-22-20-11-5-4-8-18(20)14-15-23(22)37-29(36)19-9-2-1-3-10-19/h1-16H,17H2,(H,31,35)(H,33,34)
InChIKeyASPPDUUKLJKWRE-UHFFFAOYSA-N
XLogP5.81
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.02
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3321222
3-chloro-N-[2-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 4535802
[1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 51061339
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4638352
[1-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6290082
[4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3579073
[1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3493136
3-chloro-N-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 6114595
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3703890
[1-[(benzoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 3442368
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 98298390
[1-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4077342

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The IUPAC name of [1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate (CID 4318962) is [1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate.
What is the SMILES notation for [1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The canonical SMILES for [1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate is O=C(CNC(=O)c1sc2ccccc2c1Cl)NN=Cc1c(OC(=O)c2ccccc2)ccc2ccccc12.
What is the InChIKey of [1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The InChIKey is ASPPDUUKLJKWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN3O4S/c30-26-21-12-6-7-13-24(21)38-27(26)28(35)31-17-25(34)33-32-16-22-20-11-5-4-8-18(20)14-15-23(22)37-29(36)19-9-2-1-3-10-19/h1-16H,17H2,(H,31,35)(H,33,34).
What are the key properties of [1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
[1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate has a molecular weight of 542.02 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate is sourced from PubChem (CID 4318962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).