N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide

C20H15ClN2O3S — CID 7007633

IUPACN'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide
SMILESC=C(C=Cc1ccc2c(c1)OCO2)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H15ClN2O3S/c1-12(6-7-13-8-9-15-16(10-13)26-11-25-15)22-23-20(24)19-18(21)14-4-2-3-5-17(14)27-19/h2-10,22H,1,11H2,(H,23,24)
InChIKeyNZKSFSSUYQCWHC-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.74
Rot. Bonds5

About N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide

N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide (PubChem CID 7007633) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide
PubChem CID7007633
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC NameN'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide
SMILESC=C(C=Cc1ccc2c(c1)OCO2)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H15ClN2O3S/c1-12(6-7-13-8-9-15-16(10-13)26-11-25-15)22-23-20(24)19-18(21)14-4-2-3-5-17(14)27-19/h2-10,22H,1,11H2,(H,23,24)
InChIKeyNZKSFSSUYQCWHC-UHFFFAOYSA-N
XLogP4.74
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 6894162
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 51323831
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 2803219
[3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4221903
3-chloro-N'-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1-benzothiophene-2-carbohydrazide
CID 6297669
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 41179091
[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4188098
(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8895066
N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 1192955
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 10413515

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide (CID 7007633) is N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide is C=C(C=Cc1ccc2c(c1)OCO2)NNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide?
The InChIKey is NZKSFSSUYQCWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-12(6-7-13-8-9-15-16(10-13)26-11-25-15)22-23-20(24)19-18(21)14-4-2-3-5-17(14)27-19/h2-10,22H,1,11H2,(H,23,24).
What are the key properties of N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide?
N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide has a molecular weight of 398.87 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 7007633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).