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

C12H16ClNO5S3 — CID 165367354

IUPAC(4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride
SMILESCCN(C(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C12H16ClNO5S3/c1-4-14(8(3)15)10-5-7(2)21(16,17)12-9(10)6-11(20-12)22(13,18)19/h6-7,10H,4-5H2,1-3H3/t7-,10-/m0/s1
InChIKeyUQKNTDOUGNFSHG-XVKPBYJWSA-N
MW385.92 g/mol
LogP2.15
Rot. Bonds3

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

(4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride (PubChem CID 165367354) has the molecular formula C12H16ClNO5S3 and a molecular weight of 385.92 g/mol. Its IUPAC name is (4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride.

Molecular Properties

Compound Name(4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride
PubChem CID165367354
Molecular FormulaC12H16ClNO5S3
Molecular Weight385.92 g/mol
Exact Mass384.99
IUPAC Name(4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride
SMILESCCN(C(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C12H16ClNO5S3/c1-4-14(8(3)15)10-5-7(2)21(16,17)12-9(10)6-11(20-12)22(13,18)19/h6-7,10H,4-5H2,1-3H3/t7-,10-/m0/s1
InChIKeyUQKNTDOUGNFSHG-XVKPBYJWSA-N
XLogP2.15
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Dorzolamide Hydrochloride
CID 6918132
2-amino-N-[2-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)amino]-2-oxoethyl]acetamide
CID 10575017
2-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)acetamide
CID 10714881
4-(diethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
CID 13911614
N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-(methylamino)acetamide
CID 44347849
(S,S)-trans-4-(Acetylamino)-5,6-dihydro-6-methyl-7,7-dioxo-4H-thieno(2,3-b)thiopyran-2-sulfonamide
CID 21057026
Acetamide, N-(5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl)-, (4S-trans)-
CID 10355211
N-((4S,6S)-2-(Aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno(2,3-b)thiopyran-4-yl)acetamide
CID 10449801
(4R,6R)-4-(Ethylamino)-5,6-dihydro-6-methyl-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide monohydrochloride
CID 60801
N-[(4S,6S)-5,6-Dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylacetamide
CID 9835579
N-ethyl-N-[(2S,4S)-2-methyl-1,1-dioxo-6-sulfamoyl-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-4-yl]acetamide
CID 9969169
4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide
CID 10621497

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride?
The IUPAC name of (4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride (CID 165367354) is (4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride.
What is the SMILES notation for (4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride?
The canonical SMILES for (4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride is CCN(C(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)Cl)cc21.
What is the InChIKey of (4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride?
The InChIKey is UQKNTDOUGNFSHG-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H16ClNO5S3/c1-4-14(8(3)15)10-5-7(2)21(16,17)12-9(10)6-11(20-12)22(13,18)19/h6-7,10H,4-5H2,1-3H3/t7-,10-/m0/s1.
What are the key properties of (4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride?
(4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride has a molecular weight of 385.92 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride is sourced from PubChem (CID 165367354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).