ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate

C16H17NO3S — CID 139391406

IUPACethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2COc3ccccc3C2)csc1N
InChIInChI=1S/C16H17NO3S/c1-2-19-16(18)14-12(9-21-15(14)17)11-7-10-5-3-4-6-13(10)20-8-11/h3-6,9,11H,2,7-8,17H2,1H3
InChIKeySKLLYHFYMNFPHN-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.23
Rot. Bonds3

About ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate

ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate (PubChem CID 139391406) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate
PubChem CID139391406
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Nameethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2COc3ccccc3C2)csc1N
InChIInChI=1S/C16H17NO3S/c1-2-19-16(18)14-12(9-21-15(14)17)11-7-10-5-3-4-6-13(10)20-8-11/h3-6,9,11H,2,7-8,17H2,1H3
InChIKeySKLLYHFYMNFPHN-UHFFFAOYSA-N
XLogP3.23
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate (CID 139391406) is ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate is CCOC(=O)c1c(C2COc3ccccc3C2)csc1N.
What is the InChIKey of ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate?
The InChIKey is SKLLYHFYMNFPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-2-19-16(18)14-12(9-21-15(14)17)11-7-10-5-3-4-6-13(10)20-8-11/h3-6,9,11H,2,7-8,17H2,1H3.
What are the key properties of ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate?
ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate is sourced from PubChem (CID 139391406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).