4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide

C15H30N2O4S3 — CID 123660742

IUPAC4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCS1(C)(C)=C(S(N)(=O)=O)CC2=C1S(=O)(=O)C(C)CC2NCC
InChIInChI=1S/C15H30N2O4S3/c1-6-8-24(4,5)14(23(16,20)21)10-12-13(17-7-2)9-11(3)22(18,19)15(12)24/h11,13,17H,6-10H2,1-5H3,(H2,16,20,21)
InChIKeyJALMDOPKKOHNRR-UHFFFAOYSA-N
MW398.62 g/mol
LogP1.22
Rot. Bonds4

About 4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide

4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 123660742) has the molecular formula C15H30N2O4S3 and a molecular weight of 398.62 g/mol. Its IUPAC name is 4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID123660742
Molecular FormulaC15H30N2O4S3
Molecular Weight398.62 g/mol
Exact Mass398.14
IUPAC Name4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCS1(C)(C)=C(S(N)(=O)=O)CC2=C1S(=O)(=O)C(C)CC2NCC
InChIInChI=1S/C15H30N2O4S3/c1-6-8-24(4,5)14(23(16,20)21)10-12-13(17-7-2)9-11(3)22(18,19)15(12)24/h11,13,17H,6-10H2,1-5H3,(H2,16,20,21)
InChIKeyJALMDOPKKOHNRR-UHFFFAOYSA-N
XLogP1.22
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,6S)-4-(Ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 24870935
(4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 68990769
(4S,6S)-4-(ethylamino)-6-methyl-1,1-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 69713443
4-(ethylamino)-6-methyl-7,7-dioxo-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 78183457
(2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide
CID 89060388
4-(ethylamino)-N,6-dimethyl-7,7-dioxo-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 90806174
(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-sulfonamide
CID 91973858
5-(Ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide
CID 123446376
1-[[(2S,4S)-4-(ethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 148226261
(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 444828
(4S,6S)-4-amino-6-methyl-7,7-dioxo-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 444829
(4S,6S)-6-methyl-4-(methylamino)-7,7-dioxo-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 444830

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide (CID 123660742) is 4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide is CCCS1(C)(C)=C(S(N)(=O)=O)CC2=C1S(=O)(=O)C(C)CC2NCC.
What is the InChIKey of 4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is JALMDOPKKOHNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O4S3/c1-6-8-24(4,5)14(23(16,20)21)10-12-13(17-7-2)9-11(3)22(18,19)15(12)24/h11,13,17H,6-10H2,1-5H3,(H2,16,20,21).
What are the key properties of 4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide?
4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 398.62 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 123660742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).