acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol

C22H28N2O3S — CID 155577737

IUPACacetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol
SMILESCC(N)=O.OC1CCCc2oc(SNc3c4c(cc5c3CCC5)CCC4)cc21
InChIInChI=1S/C20H23NO2S.C2H5NO/c22-17-8-3-9-18-16(17)11-19(23-18)24-21-20-14-6-1-4-12(14)10-13-5-2-7-15(13)20;1-2(3)4/h10-11,17,21-22H,1-9H2;1H3,(H2,3,4)
InChIKeyMXVNZVUDYWYUCZ-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.24
Rot. Bonds3

About acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol

acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol (PubChem CID 155577737) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol.

Molecular Properties

Compound Nameacetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol
PubChem CID155577737
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Nameacetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol
SMILESCC(N)=O.OC1CCCc2oc(SNc3c4c(cc5c3CCC5)CCC4)cc21
InChIInChI=1S/C20H23NO2S.C2H5NO/c22-17-8-3-9-18-16(17)11-19(23-18)24-21-20-14-6-1-4-12(14)10-13-5-2-7-15(13)20;1-2(3)4/h10-11,17,21-22H,1-9H2;1H3,(H2,3,4)
InChIKeyMXVNZVUDYWYUCZ-UHFFFAOYSA-N
XLogP4.24
TPSA88.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one
CID 155577713
S-cyclobutylthiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 154660432
1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine
CID 154660315
(E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 153395976
2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-4-ol
CID 155577749
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
CID 155578007
S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 154660326
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea
CID 166777586
1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 142522787
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea
CID 155578059
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
CID 166496178
7-(methylamino)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 89110450

Frequently Asked Questions

What is the IUPAC name of acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol?
The IUPAC name of acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol (CID 155577737) is acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol.
What is the SMILES notation for acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol?
The canonical SMILES for acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol is CC(N)=O.OC1CCCc2oc(SNc3c4c(cc5c3CCC5)CCC4)cc21.
What is the InChIKey of acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol?
The InChIKey is MXVNZVUDYWYUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S.C2H5NO/c22-17-8-3-9-18-16(17)11-19(23-18)24-21-20-14-6-1-4-12(14)10-13-5-2-7-15(13)20;1-2(3)4/h10-11,17,21-22H,1-9H2;1H3,(H2,3,4).
What are the key properties of acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol?
acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol has a molecular weight of 400.54 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol is sourced from PubChem (CID 155577737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).