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

C10H16N2O4S3 — CID 87513858

IUPAC(6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCNC1=C2C=C(S(N)(=O)=O)SC2S(=O)(=O)[C@@H](C)C1
InChIInChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,10,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,10?/m0/s1
InChIKeyCMRBNLSHMOGREP-UOQJWNSWSA-N
MW324.45 g/mol
LogP0.26
Rot. Bonds3

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

(6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 87513858) has the molecular formula C10H16N2O4S3 and a molecular weight of 324.45 g/mol. Its IUPAC name is (6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID87513858
Molecular FormulaC10H16N2O4S3
Molecular Weight324.45 g/mol
Exact Mass324.03
IUPAC Name(6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCNC1=C2C=C(S(N)(=O)=O)SC2S(=O)(=O)[C@@H](C)C1
InChIInChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,10,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,10?/m0/s1
InChIKeyCMRBNLSHMOGREP-UOQJWNSWSA-N
XLogP0.26
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 87513858) is (6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide is CCNC1=C2C=C(S(N)(=O)=O)SC2S(=O)(=O)[C@@H](C)C1.
What is the InChIKey of (6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is CMRBNLSHMOGREP-UOQJWNSWSA-N. The full InChI is InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,10,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,10?/m0/s1.
What are the key properties of (6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide?
(6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 324.45 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 87513858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).