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

C12H21N3O5S3 — CID 67692557

IUPAC4-(ethylamino)-6-[(2-hydroxyethylamino)methyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCNC1CC(CNCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H21N3O5S3/c1-2-15-10-5-8(7-14-3-4-16)22(17,18)12-9(10)6-11(21-12)23(13,19)20/h6,8,10,14-16H,2-5,7H2,1H3,(H2,13,19,20)
InChIKeyUBQJEECOOIJUOO-UHFFFAOYSA-N
MW383.52 g/mol
LogP-0.83
Rot. Bonds7

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

4-(ethylamino)-6-[(2-hydroxyethylamino)methyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 67692557) has the molecular formula C12H21N3O5S3 and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-(ethylamino)-6-[(2-hydroxyethylamino)methyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name4-(ethylamino)-6-[(2-hydroxyethylamino)methyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID67692557
Molecular FormulaC12H21N3O5S3
Molecular Weight383.52 g/mol
Exact Mass383.06
IUPAC Name4-(ethylamino)-6-[(2-hydroxyethylamino)methyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCNC1CC(CNCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H21N3O5S3/c1-2-15-10-5-8(7-14-3-4-16)22(17,18)12-9(10)6-11(21-12)23(13,19)20/h6,8,10,14-16H,2-5,7H2,1H3,(H2,13,19,20)
InChIKeyUBQJEECOOIJUOO-UHFFFAOYSA-N
XLogP-0.83
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-6-[(2-hydroxyethylamino)methyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 4-(ethylamino)-6-[(2-hydroxyethylamino)methyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 67692557) is 4-(ethylamino)-6-[(2-hydroxyethylamino)methyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 4-(ethylamino)-6-[(2-hydroxyethylamino)methyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 4-(ethylamino)-6-[(2-hydroxyethylamino)methyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCNC1CC(CNCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 4-(ethylamino)-6-[(2-hydroxyethylamino)methyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is UBQJEECOOIJUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S3/c1-2-15-10-5-8(7-14-3-4-16)22(17,18)12-9(10)6-11(21-12)23(13,19)20/h6,8,10,14-16H,2-5,7H2,1H3,(H2,13,19,20).
What are the key properties of 4-(ethylamino)-6-[(2-hydroxyethylamino)methyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
4-(ethylamino)-6-[(2-hydroxyethylamino)methyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 383.52 g/mol, XLogP of -0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-6-[(2-hydroxyethylamino)methyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 67692557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).