(4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C10H15ClN2O4S3 — CID 134417106

IUPAC(4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN(Cl)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C10H15ClN2O4S3/c1-3-13(11)8-4-6(2)19(14,15)10-7(8)5-9(18-10)20(12,16)17/h5-6,8H,3-4H2,1-2H3,(H2,12,16,17)/t6-,8-/m0/s1
InChIKeyCZHIQVODAXFRKS-XPUUQOCRSA-N
MW358.89 g/mol
LogP1.48
Rot. Bonds3

About (4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

(4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 134417106) has the molecular formula C10H15ClN2O4S3 and a molecular weight of 358.89 g/mol. Its IUPAC name is (4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID134417106
Molecular FormulaC10H15ClN2O4S3
Molecular Weight358.89 g/mol
Exact Mass357.99
IUPAC Name(4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN(Cl)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C10H15ClN2O4S3/c1-3-13(11)8-4-6(2)19(14,15)10-7(8)5-9(18-10)20(12,16)17/h5-6,8H,3-4H2,1-2H3,(H2,12,16,17)/t6-,8-/m0/s1
InChIKeyCZHIQVODAXFRKS-XPUUQOCRSA-N
XLogP1.48
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 134417106) is (4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCN(Cl)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of (4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is CZHIQVODAXFRKS-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H15ClN2O4S3/c1-3-13(11)8-4-6(2)19(14,15)10-7(8)5-9(18-10)20(12,16)17/h5-6,8H,3-4H2,1-2H3,(H2,12,16,17)/t6-,8-/m0/s1.
What are the key properties of (4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 358.89 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 134417106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).