3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide

C20H17N3O5S — CID 11575138

IUPAC3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide
SMILESNC(=O)Nc1c(C(N)=O)oc2c1sc1cc(OCCOc3ccccc3)ccc12
InChIInChI=1S/C20H17N3O5S/c21-19(24)17-15(23-20(22)25)18-16(28-17)13-7-6-12(10-14(13)29-18)27-9-8-26-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,21,24)(H3,22,23,25)
InChIKeyJETGGYDNRSYOLY-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.69
Rot. Bonds7

About 3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide

3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide (PubChem CID 11575138) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide.

Molecular Properties

Compound Name3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide
PubChem CID11575138
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide
SMILESNC(=O)Nc1c(C(N)=O)oc2c1sc1cc(OCCOc3ccccc3)ccc12
InChIInChI=1S/C20H17N3O5S/c21-19(24)17-15(23-20(22)25)18-16(28-17)13-7-6-12(10-14(13)29-18)27-9-8-26-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,21,24)(H3,22,23,25)
InChIKeyJETGGYDNRSYOLY-UHFFFAOYSA-N
XLogP3.69
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.69
H-Bond Donors ≤ 53
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-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide?
The IUPAC name of 3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide (CID 11575138) is 3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide.
What is the SMILES notation for 3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide?
The canonical SMILES for 3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide is NC(=O)Nc1c(C(N)=O)oc2c1sc1cc(OCCOc3ccccc3)ccc12.
What is the InChIKey of 3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide?
The InChIKey is JETGGYDNRSYOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c21-19(24)17-15(23-20(22)25)18-16(28-17)13-7-6-12(10-14(13)29-18)27-9-8-26-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,21,24)(H3,22,23,25).
What are the key properties of 3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide?
3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-6-(2-phenoxyethoxy)-[1]benzothiolo[3,2-b]furan-2-carboxamide is sourced from PubChem (CID 11575138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).