cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate

C20H17NO3S — CID 176531552

IUPACcyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESO=C=C1CSC(Nc2ccc3ccccc3c2)=C1C(=O)OCC1CC1
InChIInChI=1S/C20H17NO3S/c22-10-16-12-25-19(18(16)20(23)24-11-13-5-6-13)21-17-8-7-14-3-1-2-4-15(14)9-17/h1-4,7-9,13,21H,5-6,11-12H2
InChIKeyHGEDCJVEEOIIRK-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.92
Rot. Bonds5

About cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate

cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate (PubChem CID 176531552) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
PubChem CID176531552
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Namecyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESO=C=C1CSC(Nc2ccc3ccccc3c2)=C1C(=O)OCC1CC1
InChIInChI=1S/C20H17NO3S/c22-10-16-12-25-19(18(16)20(23)24-11-13-5-6-13)21-17-8-7-14-3-1-2-4-15(14)9-17/h1-4,7-9,13,21H,5-6,11-12H2
InChIKeyHGEDCJVEEOIIRK-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

4-[(Cyclopropylmethylamino)oxymethyl]-5-(2-naphthylamino)thiophen-3-one
CID 86576686
Methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate
CID 172798000
Ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531104
Propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531105
Ethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531106
2-(Naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxamide
CID 176531548
2-(Naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid
CID 176531549
Methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531550
Butyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531551
Methyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531553
Propyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531554
Butyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531555

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
The IUPAC name of cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate (CID 176531552) is cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate.
What is the SMILES notation for cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
The canonical SMILES for cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate is O=C=C1CSC(Nc2ccc3ccccc3c2)=C1C(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
The InChIKey is HGEDCJVEEOIIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c22-10-16-12-25-19(18(16)20(23)24-11-13-5-6-13)21-17-8-7-14-3-1-2-4-15(14)9-17/h1-4,7-9,13,21H,5-6,11-12H2.
What are the key properties of cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 176531552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).