(5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone

C16H16ClNO3S — CID 124790502

IUPAC(5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCO[C@@H]1CSC2(C1)CN(C(=O)c1cc3cc(Cl)ccc3o1)C2
InChIInChI=1S/C16H16ClNO3S/c1-20-12-6-16(22-7-12)8-18(9-16)15(19)14-5-10-4-11(17)2-3-13(10)21-14/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyJGYQSECPCBQWIA-LBPRGKRZSA-N
MW337.83 g/mol
LogP3.43
Rot. Bonds2

About (5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone

(5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 124790502) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is (5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID124790502
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Name(5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCO[C@@H]1CSC2(C1)CN(C(=O)c1cc3cc(Cl)ccc3o1)C2
InChIInChI=1S/C16H16ClNO3S/c1-20-12-6-16(22-7-12)8-18(9-16)15(19)14-5-10-4-11(17)2-3-13(10)21-14/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyJGYQSECPCBQWIA-LBPRGKRZSA-N
XLogP3.43
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzofuran-2-yl-[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124869928
(5-chloro-1-benzofuran-2-yl)-[(7R)-7-methoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124790163
(3-hydroxyphenyl)-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone
CID 131692208
(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylindol-5-yl)methanone
CID 131692294
(7R)-2-(5-chloro-1-benzofuran-2-carbonyl)-N,8-dimethyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
CID 124814985
2-(5-chloro-1-benzofuran-2-carbonyl)-N,8-dimethyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
CID 131658487
(5-chloro-1-benzofuran-2-yl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 86853618
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone
CID 126790453
(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839474
(5-chloro-1-benzofuran-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 71944079
(5-chloro-1-benzofuran-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95606878
(5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9474957

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone (CID 124790502) is (5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone is CO[C@@H]1CSC2(C1)CN(C(=O)c1cc3cc(Cl)ccc3o1)C2.
What is the InChIKey of (5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is JGYQSECPCBQWIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-20-12-6-16(22-7-12)8-18(9-16)15(19)14-5-10-4-11(17)2-3-13(10)21-14/h2-5,12H,6-9H2,1H3/t12-/m0/s1.
What are the key properties of (5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
(5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 337.83 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-benzofuran-2-yl)-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 124790502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).