3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide

C18H17N3O3S — CID 16655141

IUPAC3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide
SMILESNC(=O)c1oc2c(sc3cc(OCCCn4cccc4)ccc32)c1N
InChIInChI=1S/C18H17N3O3S/c19-14-16(18(20)22)24-15-12-5-4-11(10-13(12)25-17(14)15)23-9-3-8-21-6-1-2-7-21/h1-2,4-7,10H,3,8-9,19H2,(H2,20,22)
InChIKeyMIUSNILGBNIVJR-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.60
Rot. Bonds6

About 3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide

3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide (PubChem CID 16655141) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide
PubChem CID16655141
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide
SMILESNC(=O)c1oc2c(sc3cc(OCCCn4cccc4)ccc32)c1N
InChIInChI=1S/C18H17N3O3S/c19-14-16(18(20)22)24-15-12-5-4-11(10-13(12)25-17(14)15)23-9-3-8-21-6-1-2-7-21/h1-2,4-7,10H,3,8-9,19H2,(H2,20,22)
InChIKeyMIUSNILGBNIVJR-UHFFFAOYSA-N
XLogP3.60
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide?
The IUPAC name of 3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide (CID 16655141) is 3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide.
What is the SMILES notation for 3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide?
The canonical SMILES for 3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide is NC(=O)c1oc2c(sc3cc(OCCCn4cccc4)ccc32)c1N.
What is the InChIKey of 3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide?
The InChIKey is MIUSNILGBNIVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c19-14-16(18(20)22)24-15-12-5-4-11(10-13(12)25-17(14)15)23-9-3-8-21-6-1-2-7-21/h1-2,4-7,10H,3,8-9,19H2,(H2,20,22).
What are the key properties of 3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide?
3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(3-pyrrol-1-ylpropoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide is sourced from PubChem (CID 16655141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).