(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C18H30N2O6S3 — CID 126710553

IUPAC(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)C(=O)[C@H](C)OC(C)C)cc21
InChIInChI=1S/C18H30N2O6S3/c1-7-19-15-8-11(4)28(22,23)18-14(15)9-16(27-18)29(24,25)20-12(5)17(21)13(6)26-10(2)3/h9-13,15,19-20H,7-8H2,1-6H3/t11-,12?,13-,15-/m0/s1
InChIKeyXSXJGYVXSQNISB-CCYBCXGMSA-N
MW466.65 g/mol
LogP2.01
Rot. Bonds9

About (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 126710553) has the molecular formula C18H30N2O6S3 and a molecular weight of 466.65 g/mol. Its IUPAC name is (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID126710553
Molecular FormulaC18H30N2O6S3
Molecular Weight466.65 g/mol
Exact Mass466.13
IUPAC Name(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)C(=O)[C@H](C)OC(C)C)cc21
InChIInChI=1S/C18H30N2O6S3/c1-7-19-15-8-11(4)28(22,23)18-14(15)9-16(27-18)29(24,25)20-12(5)17(21)13(6)26-10(2)3/h9-13,15,19-20H,7-8H2,1-6H3/t11-,12?,13-,15-/m0/s1
InChIKeyXSXJGYVXSQNISB-CCYBCXGMSA-N
XLogP2.01
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 126710553) is (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)C(=O)[C@H](C)OC(C)C)cc21.
What is the InChIKey of (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is XSXJGYVXSQNISB-CCYBCXGMSA-N. The full InChI is InChI=1S/C18H30N2O6S3/c1-7-19-15-8-11(4)28(22,23)18-14(15)9-16(27-18)29(24,25)20-12(5)17(21)13(6)26-10(2)3/h9-13,15,19-20H,7-8H2,1-6H3/t11-,12?,13-,15-/m0/s1.
What are the key properties of (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 466.65 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 126710553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).