[[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium

C17H27ClN3O6S3+ — CID 59231748

IUPAC[[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium
SMILESCCN(C(=O)OCCCCl)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC=[N+](C)C)cc21
InChIInChI=1S/C17H26ClN3O6S3/c1-5-21(17(22)27-8-6-7-18)14-9-12(2)29(23,24)16-13(14)10-15(28-16)30(25,26)19-11-20(3)4/h10-12,14H,5-9H2,1-4H3/p+1/t12?,14-/m0/s1
InChIKeyZCXQGNOXXNNLGT-PYMCNQPYSA-O
MW501.07 g/mol
LogP2.02
Rot. Bonds8

About [[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium

[[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium (PubChem CID 59231748) has the molecular formula C17H27ClN3O6S3+ and a molecular weight of 501.07 g/mol. Its IUPAC name is [[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium.

Molecular Properties

Compound Name[[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium
PubChem CID59231748
Molecular FormulaC17H27ClN3O6S3+
Molecular Weight501.07 g/mol
Exact Mass500.07
IUPAC Name[[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium
SMILESCCN(C(=O)OCCCCl)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC=[N+](C)C)cc21
InChIInChI=1S/C17H26ClN3O6S3/c1-5-21(17(22)27-8-6-7-18)14-9-12(2)29(23,24)16-13(14)10-15(28-16)30(25,26)19-11-20(3)4/h10-12,14H,5-9H2,1-4H3/p+1/t12?,14-/m0/s1
InChIKeyZCXQGNOXXNNLGT-PYMCNQPYSA-O
XLogP2.02
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.07
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium?
The IUPAC name of [[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium (CID 59231748) is [[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium.
What is the SMILES notation for [[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium?
The canonical SMILES for [[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium is CCN(C(=O)OCCCCl)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC=[N+](C)C)cc21.
What is the InChIKey of [[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium?
The InChIKey is ZCXQGNOXXNNLGT-PYMCNQPYSA-O. The full InChI is InChI=1S/C17H26ClN3O6S3/c1-5-21(17(22)27-8-6-7-18)14-9-12(2)29(23,24)16-13(14)10-15(28-16)30(25,26)19-11-20(3)4/h10-12,14H,5-9H2,1-4H3/p+1/t12?,14-/m0/s1.
What are the key properties of [[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium?
[[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium has a molecular weight of 501.07 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4S)-4-[3-chloropropoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium is sourced from PubChem (CID 59231748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).