(2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide

C12H18N2O4S3 — CID 89060388

IUPAC(2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S(=O)(=O)NC)C2=S
InChIInChI=1S/C12H18N2O4S3/c1-4-14-9-5-7(2)20(15,16)12-8(9)6-10(11(12)19)21(17,18)13-3/h6-7,9,13-14H,4-5H2,1-3H3/t7-,9-/m0/s1
InChIKeyMEMQTGKQQAQRKP-CBAPKCEASA-N
MW350.49 g/mol
LogP0.24
Rot. Bonds4

About (2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide

(2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide (PubChem CID 89060388) has the molecular formula C12H18N2O4S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is (2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide.

Molecular Properties

Compound Name(2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide
PubChem CID89060388
Molecular FormulaC12H18N2O4S3
Molecular Weight350.49 g/mol
Exact Mass350.04
IUPAC Name(2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S(=O)(=O)NC)C2=S
InChIInChI=1S/C12H18N2O4S3/c1-4-14-9-5-7(2)20(15,16)12-8(9)6-10(11(12)19)21(17,18)13-3/h6-7,9,13-14H,4-5H2,1-3H3/t7-,9-/m0/s1
InChIKeyMEMQTGKQQAQRKP-CBAPKCEASA-N
XLogP0.24
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide?
The IUPAC name of (2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide (CID 89060388) is (2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide.
What is the SMILES notation for (2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide?
The canonical SMILES for (2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide is CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S(=O)(=O)NC)C2=S.
What is the InChIKey of (2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide?
The InChIKey is MEMQTGKQQAQRKP-CBAPKCEASA-N. The full InChI is InChI=1S/C12H18N2O4S3/c1-4-14-9-5-7(2)20(15,16)12-8(9)6-10(11(12)19)21(17,18)13-3/h6-7,9,13-14H,4-5H2,1-3H3/t7-,9-/m0/s1.
What are the key properties of (2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide?
(2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide has a molecular weight of 350.49 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide is sourced from PubChem (CID 89060388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).