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

C18H24N2O5S3 — CID 14392093

IUPAC6-(4-methoxyphenyl)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCOc1ccc(C2CC(NCC(C)C)c3cc(S(N)(=O)=O)sc3S2(=O)=O)cc1
InChIInChI=1S/C18H24N2O5S3/c1-11(2)10-20-15-9-16(12-4-6-13(25-3)7-5-12)27(21,22)18-14(15)8-17(26-18)28(19,23)24/h4-8,11,15-16,20H,9-10H2,1-3H3,(H2,19,23,24)
InChIKeyNICGYULROFSNKU-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.61
Rot. Bonds6

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

6-(4-methoxyphenyl)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 14392093) has the molecular formula C18H24N2O5S3 and a molecular weight of 444.60 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID14392093
Molecular FormulaC18H24N2O5S3
Molecular Weight444.60 g/mol
Exact Mass444.08
IUPAC Name6-(4-methoxyphenyl)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCOc1ccc(C2CC(NCC(C)C)c3cc(S(N)(=O)=O)sc3S2(=O)=O)cc1
InChIInChI=1S/C18H24N2O5S3/c1-11(2)10-20-15-9-16(12-4-6-13(25-3)7-5-12)27(21,22)18-14(15)8-17(26-18)28(19,23)24/h4-8,11,15-16,20H,9-10H2,1-3H3,(H2,19,23,24)
InChIKeyNICGYULROFSNKU-UHFFFAOYSA-N
XLogP2.61
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 6-(4-methoxyphenyl)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 14392093) is 6-(4-methoxyphenyl)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 6-(4-methoxyphenyl)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 6-(4-methoxyphenyl)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is COc1ccc(C2CC(NCC(C)C)c3cc(S(N)(=O)=O)sc3S2(=O)=O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is NICGYULROFSNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S3/c1-11(2)10-20-15-9-16(12-4-6-13(25-3)7-5-12)27(21,22)18-14(15)8-17(26-18)28(19,23)24/h4-8,11,15-16,20H,9-10H2,1-3H3,(H2,19,23,24).
What are the key properties of 6-(4-methoxyphenyl)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
6-(4-methoxyphenyl)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 444.60 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 14392093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).