N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide

C12H11N3O2S — CID 144580210

IUPACN-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide
SMILESO=CNCC(=O)N/N=C/c1csc2ccccc12
InChIInChI=1S/C12H11N3O2S/c16-8-13-6-12(17)15-14-5-9-7-18-11-4-2-1-3-10(9)11/h1-5,7-8H,6H2,(H,13,16)(H,15,17)/b14-5+
InChIKeyCVFCIMUKAWNLAB-LHHJGKSTSA-N
MW261.31 g/mol
LogP1.10
Rot. Bonds5

About N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide

N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide (PubChem CID 144580210) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide.

Molecular Properties

Compound NameN-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide
PubChem CID144580210
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC NameN-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide
SMILESO=CNCC(=O)N/N=C/c1csc2ccccc12
InChIInChI=1S/C12H11N3O2S/c16-8-13-6-12(17)15-14-5-9-7-18-11-4-2-1-3-10(9)11/h1-5,7-8H,6H2,(H,13,16)(H,15,17)/b14-5+
InChIKeyCVFCIMUKAWNLAB-LHHJGKSTSA-N
XLogP1.10
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-phenylbenzamide
CID 123605204
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide
CID 123741387
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methoxybenzamide
CID 73332611
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 123707626
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
CID 144580150
N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide
CID 172959429
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-6-methoxynaphthalene-2-carboxamide
CID 123382961
N-(1-benzothiophen-3-ylmethylideneamino)aniline
CID 68863120
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]amino]acetamide
CID 177478603
N-[(E)-naphthalen-1-ylmethylideneamino]-N'-[(Z)-naphthalen-1-ylmethylideneamino]butanediamide
CID 92959506
N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline
CID 56693529
N-[(E)-1H-indol-3-ylmethylideneamino]-1-benzothiophene-3-carboxamide
CID 135647349

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide?
The IUPAC name of N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide (CID 144580210) is N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide.
What is the SMILES notation for N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide?
The canonical SMILES for N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide is O=CNCC(=O)N/N=C/c1csc2ccccc12.
What is the InChIKey of N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide?
The InChIKey is CVFCIMUKAWNLAB-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-8-13-6-12(17)15-14-5-9-7-18-11-4-2-1-3-10(9)11/h1-5,7-8H,6H2,(H,13,16)(H,15,17)/b14-5+.
What are the key properties of N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide?
N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide has a molecular weight of 261.31 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide is sourced from PubChem (CID 144580210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).