3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C21H24N4O3S2 — CID 21232418

IUPAC3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC1CCc2nc3sc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)c(N)c3cc2C1
InChIInChI=1S/C21H24N4O3S2/c1-12-2-7-17-14(10-12)11-16-18(22)19(29-21(16)25-17)20(26)24-9-8-13-3-5-15(6-4-13)30(23,27)28/h3-6,11-12H,2,7-10,22H2,1H3,(H,24,26)(H2,23,27,28)
InChIKeyBLNKOJVDBPHBLB-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.62
Rot. Bonds5

About 3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 21232418) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID21232418
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC1CCc2nc3sc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)c(N)c3cc2C1
InChIInChI=1S/C21H24N4O3S2/c1-12-2-7-17-14(10-12)11-16-18(22)19(29-21(16)25-17)20(26)24-9-8-13-3-5-15(6-4-13)30(23,27)28/h3-6,11-12H,2,7-10,22H2,1H3,(H,24,26)(H2,23,27,28)
InChIKeyBLNKOJVDBPHBLB-UHFFFAOYSA-N
XLogP2.62
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 21232418) is 3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC1CCc2nc3sc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)c(N)c3cc2C1.
What is the InChIKey of 3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is BLNKOJVDBPHBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-12-2-7-17-14(10-12)11-16-18(22)19(29-21(16)25-17)20(26)24-9-8-13-3-5-15(6-4-13)30(23,27)28/h3-6,11-12H,2,7-10,22H2,1H3,(H,24,26)(H2,23,27,28).
What are the key properties of 3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 21232418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).