[(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone

C21H28N2O5S — CID 97441418

IUPAC[(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C([C@H]1CCCO1)N1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC3CC3)[C@H]2CC1
InChIInChI=1S/C21H28N2O5S/c24-21(19-5-3-13-27-19)22-11-9-16-17(10-12-22)28-18-4-1-2-6-20(18)29(25,26)23(16)14-15-7-8-15/h1-2,4,6,15-17,19H,3,5,7-14H2/t16-,17-,19+/m0/s1
InChIKeyGBRYKVSVAXREAK-JENIJYKNSA-N
MW420.53 g/mol
LogP2.02
Rot. Bonds3

About [(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone

[(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 97441418) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is [(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone
PubChem CID97441418
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name[(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C([C@H]1CCCO1)N1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC3CC3)[C@H]2CC1
InChIInChI=1S/C21H28N2O5S/c24-21(19-5-3-13-27-19)22-11-9-16-17(10-12-22)28-18-4-1-2-6-20(18)29(25,26)23(16)14-15-7-8-15/h1-2,4,6,15-17,19H,3,5,7-14H2/t16-,17-,19+/m0/s1
InChIKeyGBRYKVSVAXREAK-JENIJYKNSA-N
XLogP2.02
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone with MolForge

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Related Compounds

[(1R,11R)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2S)-oxolan-2-yl]methanone
CID 124786950
[(1S,11R)-10-(3-methylbutyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone
CID 125233715
(1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
CID 155838388
(1R,11R)-10-(cyclopropylmethyl)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124779268
1-[(1R,11R)-10-ethyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-methylpropan-1-one
CID 124821685
(1R,11R)-10-(3-methylbutyl)-9,9-dioxo-N-propan-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
CID 125228619
(1S,11S)-N-(2-chlorophenyl)-10-ethyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
CID 97441251
[(1S,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1H-pyrrol-2-yl)methanone
CID 134690500
(4-benzylpiperidin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 40606305
1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-4-methylpentan-1-one
CID 124807961
2-[(1R,11R)-14-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide
CID 124802121
1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone
CID 97441221

Frequently Asked Questions

What is the IUPAC name of [(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone (CID 97441418) is [(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone is O=C([C@H]1CCCO1)N1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC3CC3)[C@H]2CC1.
What is the InChIKey of [(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is GBRYKVSVAXREAK-JENIJYKNSA-N. The full InChI is InChI=1S/C21H28N2O5S/c24-21(19-5-3-13-27-19)22-11-9-16-17(10-12-22)28-18-4-1-2-6-20(18)29(25,26)23(16)14-15-7-8-15/h1-2,4,6,15-17,19H,3,5,7-14H2/t16-,17-,19+/m0/s1.
What are the key properties of [(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone?
[(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 420.53 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 97441418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).