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

C16H21ClN2O5S3 — CID 14392092

IUPAC4-(ethylamino)-6-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCNC1CC(c2ccc(OC)cc2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C16H20N2O5S3.ClH/c1-3-18-13-9-14(10-4-6-11(23-2)7-5-10)25(19,20)16-12(13)8-15(24-16)26(17,21)22;/h4-8,13-14,18H,3,9H2,1-2H3,(H2,17,21,22);1H
InChIKeyUSTZQZRNBUMKRH-UHFFFAOYSA-N
MW453.01 g/mol
LogP2.40
Rot. Bonds5

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

4-(ethylamino)-6-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (PubChem CID 14392092) has the molecular formula C16H21ClN2O5S3 and a molecular weight of 453.01 g/mol. Its IUPAC name is 4-(ethylamino)-6-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(ethylamino)-6-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
PubChem CID14392092
Molecular FormulaC16H21ClN2O5S3
Molecular Weight453.01 g/mol
Exact Mass452.03
IUPAC Name4-(ethylamino)-6-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCNC1CC(c2ccc(OC)cc2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C16H20N2O5S3.ClH/c1-3-18-13-9-14(10-4-6-11(23-2)7-5-10)25(19,20)16-12(13)8-15(24-16)26(17,21)22;/h4-8,13-14,18H,3,9H2,1-2H3,(H2,17,21,22);1H
InChIKeyUSTZQZRNBUMKRH-UHFFFAOYSA-N
XLogP2.40
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.01
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-6-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The IUPAC name of 4-(ethylamino)-6-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (CID 14392092) is 4-(ethylamino)-6-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-(ethylamino)-6-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-(ethylamino)-6-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is CCNC1CC(c2ccc(OC)cc2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl.
What is the InChIKey of 4-(ethylamino)-6-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The InChIKey is USTZQZRNBUMKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S3.ClH/c1-3-18-13-9-14(10-4-6-11(23-2)7-5-10)25(19,20)16-12(13)8-15(24-16)26(17,21)22;/h4-8,13-14,18H,3,9H2,1-2H3,(H2,17,21,22);1H.
What are the key properties of 4-(ethylamino)-6-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
4-(ethylamino)-6-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride has a molecular weight of 453.01 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-6-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is sourced from PubChem (CID 14392092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).