(4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone

C18H21NO4S — CID 167927268

IUPAC(4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
SMILESCOc1ccc2oc(C)c(C(=O)N3CCC(O)C34CCSC4)c2c1
InChIInChI=1S/C18H21NO4S/c1-11-16(13-9-12(22-2)3-4-14(13)23-11)17(21)19-7-5-15(20)18(19)6-8-24-10-18/h3-4,9,15,20H,5-8,10H2,1-2H3
InChIKeyKTVRNNHNXDFQAW-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.83
Rot. Bonds2

About (4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone

(4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone (PubChem CID 167927268) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name(4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
PubChem CID167927268
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
SMILESCOc1ccc2oc(C)c(C(=O)N3CCC(O)C34CCSC4)c2c1
InChIInChI=1S/C18H21NO4S/c1-11-16(13-9-12(22-2)3-4-14(13)23-11)17(21)19-7-5-15(20)18(19)6-8-24-10-18/h3-4,9,15,20H,5-8,10H2,1-2H3
InChIKeyKTVRNNHNXDFQAW-UHFFFAOYSA-N
XLogP2.83
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
CID 94487519
(3S,6R)-1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95585461
N-cyclopropyl-2-[4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]acetamide
CID 55790290
N-cyclohexyl-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 1130073
(2R)-4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)morpholine-2-carboxylic acid
CID 125151943
1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one
CID 56821206
(5-methoxy-2-methyl-1-benzofuran-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95324260
(5-methoxy-2-methyl-1-benzofuran-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 589845
(2S)-2-[4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]propanamide
CID 95346522
(4-hydroxy-1-azaspiro[4.4]nonan-1-yl)-(3-methoxyphenyl)methanone
CID 122135977
(5-methoxy-2-methyl-1-benzofuran-3-yl)-phenylmethanone
CID 900013
5-(4-methoxyphenoxy)-2-methyl-1-benzofuran-3-carboxylic acid
CID 177038641

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone?
The IUPAC name of (4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone (CID 167927268) is (4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for (4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone?
The canonical SMILES for (4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone is COc1ccc2oc(C)c(C(=O)N3CCC(O)C34CCSC4)c2c1.
What is the InChIKey of (4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone?
The InChIKey is KTVRNNHNXDFQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-11-16(13-9-12(22-2)3-4-14(13)23-11)17(21)19-7-5-15(20)18(19)6-8-24-10-18/h3-4,9,15,20H,5-8,10H2,1-2H3.
What are the key properties of (4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone?
(4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone has a molecular weight of 347.44 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 167927268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).