11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione

C17H18N2O2S — CID 139228536

IUPAC11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione
SMILESCC1(C)CC(=O)c2sc3nc4c(c(N)c3c2C1)C(=O)CCC4
InChIInChI=1S/C17H18N2O2S/c1-17(2)6-8-12-14(18)13-9(4-3-5-10(13)20)19-16(12)22-15(8)11(21)7-17/h3-7H2,1-2H3,(H2,18,19)
InChIKeyPXXCPWXEDUNFHM-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.55
Rot. Bonds

About 11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione

11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione (PubChem CID 139228536) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione.

Molecular Properties

Compound Name11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione
PubChem CID139228536
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione
SMILESCC1(C)CC(=O)c2sc3nc4c(c(N)c3c2C1)C(=O)CCC4
InChIInChI=1S/C17H18N2O2S/c1-17(2)6-8-12-14(18)13-9(4-3-5-10(13)20)19-16(12)22-15(8)11(21)7-17/h3-7H2,1-2H3,(H2,18,19)
InChIKeyPXXCPWXEDUNFHM-UHFFFAOYSA-N
XLogP3.55
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione?
The IUPAC name of 11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione (CID 139228536) is 11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione.
What is the SMILES notation for 11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione?
The canonical SMILES for 11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione is CC1(C)CC(=O)c2sc3nc4c(c(N)c3c2C1)C(=O)CCC4.
What is the InChIKey of 11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione?
The InChIKey is PXXCPWXEDUNFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-17(2)6-8-12-14(18)13-9(4-3-5-10(13)20)19-16(12)22-15(8)11(21)7-17/h3-7H2,1-2H3,(H2,18,19).
What are the key properties of 11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione?
11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione has a molecular weight of 314.41 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-2,2-dimethyl-3,7,8,9-tetrahydro-1H-[1]benzothiolo[2,3-b]quinoline-4,10-dione is sourced from PubChem (CID 139228536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).