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

C18H29ClN3O6S3+ — CID 59231728

IUPAC[[(4S)-4-[4-chlorobutoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium
SMILESCCN(C(=O)OCCCCCl)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC=[N+](C)C)cc21
InChIInChI=1S/C18H28ClN3O6S3/c1-5-22(18(23)28-9-7-6-8-19)15-10-13(2)30(24,25)17-14(15)11-16(29-17)31(26,27)20-12-21(3)4/h11-13,15H,5-10H2,1-4H3/p+1/t13?,15-/m0/s1
InChIKeyLOANWQIUALEKQY-WUJWULDRSA-O
MW515.10 g/mol
LogP2.41
Rot. Bonds9

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

[[(4S)-4-[4-chlorobutoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium (PubChem CID 59231728) has the molecular formula C18H29ClN3O6S3+ and a molecular weight of 515.10 g/mol. Its IUPAC name is [[(4S)-4-[4-chlorobutoxycarbonyl(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-[4-chlorobutoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium
PubChem CID59231728
Molecular FormulaC18H29ClN3O6S3+
Molecular Weight515.10 g/mol
Exact Mass514.09
IUPAC Name[[(4S)-4-[4-chlorobutoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium
SMILESCCN(C(=O)OCCCCCl)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC=[N+](C)C)cc21
InChIInChI=1S/C18H28ClN3O6S3/c1-5-22(18(23)28-9-7-6-8-19)15-10-13(2)30(24,25)17-14(15)11-16(29-17)31(26,27)20-12-21(3)4/h11-13,15H,5-10H2,1-4H3/p+1/t13?,15-/m0/s1
InChIKeyLOANWQIUALEKQY-WUJWULDRSA-O
XLogP2.41
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.10
LogP ≤ 52.41
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(4S)-4-[4-chlorobutoxycarbonyl(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-[4-chlorobutoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium (CID 59231728) is [[(4S)-4-[4-chlorobutoxycarbonyl(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-[4-chlorobutoxycarbonyl(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-[4-chlorobutoxycarbonyl(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)OCCCCCl)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC=[N+](C)C)cc21.
What is the InChIKey of [[(4S)-4-[4-chlorobutoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium?
The InChIKey is LOANWQIUALEKQY-WUJWULDRSA-O. The full InChI is InChI=1S/C18H28ClN3O6S3/c1-5-22(18(23)28-9-7-6-8-19)15-10-13(2)30(24,25)17-14(15)11-16(29-17)31(26,27)20-12-21(3)4/h11-13,15H,5-10H2,1-4H3/p+1/t13?,15-/m0/s1.
What are the key properties of [[(4S)-4-[4-chlorobutoxycarbonyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium?
[[(4S)-4-[4-chlorobutoxycarbonyl(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 515.10 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4S)-4-[4-chlorobutoxycarbonyl(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 59231728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).