6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C13H21BrN2O4S3 — CID 67693138

IUPAC6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCNC1CC(CCCBr)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H21BrN2O4S3/c1-2-6-16-11-7-9(4-3-5-14)22(17,18)13-10(11)8-12(21-13)23(15,19)20/h8-9,11,16H,2-7H2,1H3,(H2,15,19,20)
InChIKeyPMVVZCCBAZRBNZ-UHFFFAOYSA-N
MW445.43 g/mol
LogP2.16
Rot. Bonds7

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

6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 67693138) has the molecular formula C13H21BrN2O4S3 and a molecular weight of 445.43 g/mol. Its IUPAC name is 6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID67693138
Molecular FormulaC13H21BrN2O4S3
Molecular Weight445.43 g/mol
Exact Mass443.98
IUPAC Name6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCNC1CC(CCCBr)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H21BrN2O4S3/c1-2-6-16-11-7-9(4-3-5-14)22(17,18)13-10(11)8-12(21-13)23(15,19)20/h8-9,11,16H,2-7H2,1H3,(H2,15,19,20)
InChIKeyPMVVZCCBAZRBNZ-UHFFFAOYSA-N
XLogP2.16
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
CID 67826400
(4S,6S)-6-[3-(2-hydroxyethylsulfinyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
CID 67826421
6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 89208751
4-hydroxy-7,7-dioxo-6-propyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 67917629
2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate
CID 25174192
(4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
CID 67917732
4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
CID 67692893
bis((4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide);4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;methane;hydrochloride;hydroiodide
CID 158330507
7,7-dioxo-6-(2,2,2-trihydroxyethyl)-4-(2,2,2-trihydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 90899109
4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 67826748
(4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 171381875
(Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 171380830

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 67693138) is 6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCCNC1CC(CCCBr)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is PMVVZCCBAZRBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O4S3/c1-2-6-16-11-7-9(4-3-5-14)22(17,18)13-10(11)8-12(21-13)23(15,19)20/h8-9,11,16H,2-7H2,1H3,(H2,15,19,20).
What are the key properties of 6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 445.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromopropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 67693138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).