methyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide

C19H24N4O4S3 — CID 158983100

IUPACmethyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide
SMILESCC(C)NNC(=O)c1ccsc1.COC(=O)c1ccsc1.NNC(=O)c1ccsc1
InChIInChI=1S/C8H12N2OS.C6H6O2S.C5H6N2OS/c1-6(2)9-10-8(11)7-3-4-12-5-7;1-8-6(7)5-2-3-9-4-5;6-7-5(8)4-1-2-9-3-4/h3-6,9H,1-2H3,(H,10,11);2-4H,1H3;1-3H,6H2,(H,7,8)
InChIKeyJPFZFIHTTPXIGS-UHFFFAOYSA-N
MW468.63 g/mol
LogP3.28
Rot. Bonds5

About methyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide

methyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide (PubChem CID 158983100) has the molecular formula C19H24N4O4S3 and a molecular weight of 468.63 g/mol. Its IUPAC name is methyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide.

Molecular Properties

Compound Namemethyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide
PubChem CID158983100
Molecular FormulaC19H24N4O4S3
Molecular Weight468.63 g/mol
Exact Mass468.10
IUPAC Namemethyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide
SMILESCC(C)NNC(=O)c1ccsc1.COC(=O)c1ccsc1.NNC(=O)c1ccsc1
InChIInChI=1S/C8H12N2OS.C6H6O2S.C5H6N2OS/c1-6(2)9-10-8(11)7-3-4-12-5-7;1-8-6(7)5-2-3-9-4-5;6-7-5(8)4-1-2-9-3-4/h3-6,9H,1-2H3,(H,10,11);2-4H,1H3;1-3H,6H2,(H,7,8)
InChIKeyJPFZFIHTTPXIGS-UHFFFAOYSA-N
XLogP3.28
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate
CID 43406132
N'-(2-hydroxypropanoyl)thiophene-3-carbohydrazide
CID 140739614
N-(1-amino-4-methylpentan-2-yl)thiophene-3-carboxamide;hydrochloride
CID 119588578
N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 97062302
2-methoxyethyl 3-(thiophene-3-carbonylamino)propanoate
CID 86913899
N-(5-methylhexan-2-yl)thiophene-3-carboxamide
CID 134035797
N-(3-oxopentan-2-yl)thiophene-3-carboxamide
CID 64992041
N-(2-chloro-3-methoxypropyl)thiophene-3-carboxamide
CID 114298911
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058
methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate
CID 78877964
4-methyl-2-propan-2-yl-3-thiophen-3-ylpent-2-enamide
CID 174444855
N-(2-methoxy-2-thiophen-3-ylethyl)thiophene-3-carboxamide
CID 71804732

Frequently Asked Questions

What is the IUPAC name of methyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide?
The IUPAC name of methyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide (CID 158983100) is methyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide.
What is the SMILES notation for methyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide?
The canonical SMILES for methyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide is CC(C)NNC(=O)c1ccsc1.COC(=O)c1ccsc1.NNC(=O)c1ccsc1.
What is the InChIKey of methyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide?
The InChIKey is JPFZFIHTTPXIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS.C6H6O2S.C5H6N2OS/c1-6(2)9-10-8(11)7-3-4-12-5-7;1-8-6(7)5-2-3-9-4-5;6-7-5(8)4-1-2-9-3-4/h3-6,9H,1-2H3,(H,10,11);2-4H,1H3;1-3H,6H2,(H,7,8).
What are the key properties of methyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide?
methyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide has a molecular weight of 468.63 g/mol, XLogP of 3.28, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide is sourced from PubChem (CID 158983100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).