methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate

C16H19NO3S — CID 103249506

IUPACmethyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NC2CCCc3sccc32)o1
InChIInChI=1S/C16H19NO3S/c1-10(13-6-7-14(20-13)16(18)19-2)17-12-4-3-5-15-11(12)8-9-21-15/h6-10,12,17H,3-5H2,1-2H3
InChIKeyZNODCTIUCAPKGW-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.86
Rot. Bonds4

About methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate

methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate (PubChem CID 103249506) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate
PubChem CID103249506
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namemethyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NC2CCCc3sccc32)o1
InChIInChI=1S/C16H19NO3S/c1-10(13-6-7-14(20-13)16(18)19-2)17-12-4-3-5-15-11(12)8-9-21-15/h6-10,12,17H,3-5H2,1-2H3
InChIKeyZNODCTIUCAPKGW-UHFFFAOYSA-N
XLogP3.86
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate (CID 103249506) is methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)NC2CCCc3sccc32)o1.
What is the InChIKey of methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate?
The InChIKey is ZNODCTIUCAPKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-10(13-6-7-14(20-13)16(18)19-2)17-12-4-3-5-15-11(12)8-9-21-15/h6-10,12,17H,3-5H2,1-2H3.
What are the key properties of methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate?
methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate is sourced from PubChem (CID 103249506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).