2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine

C18H18N2O2S2 — CID 563313

IUPAC2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine
SMILESNc1c(S(=O)(=O)Cc2ccccc2)sc2nc3c(cc12)CCCC3
InChIInChI=1S/C18H18N2O2S2/c19-16-14-10-13-8-4-5-9-15(13)20-17(14)23-18(16)24(21,22)11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11,19H2
InChIKeyZZYVNBRMJUQQTB-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.73
Rot. Bonds3

About 2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine

2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine (PubChem CID 563313) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine.

Molecular Properties

Compound Name2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine
PubChem CID563313
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine
SMILESNc1c(S(=O)(=O)Cc2ccccc2)sc2nc3c(cc12)CCCC3
InChIInChI=1S/C18H18N2O2S2/c19-16-14-10-13-8-4-5-9-15(13)20-17(14)23-18(16)24(21,22)11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11,19H2
InChIKeyZZYVNBRMJUQQTB-UHFFFAOYSA-N
XLogP3.73
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine?
The IUPAC name of 2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine (CID 563313) is 2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine.
What is the SMILES notation for 2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine?
The canonical SMILES for 2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine is Nc1c(S(=O)(=O)Cc2ccccc2)sc2nc3c(cc12)CCCC3.
What is the InChIKey of 2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine?
The InChIKey is ZZYVNBRMJUQQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c19-16-14-10-13-8-4-5-9-15(13)20-17(14)23-18(16)24(21,22)11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11,19H2.
What are the key properties of 2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine?
2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine has a molecular weight of 358.49 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine is sourced from PubChem (CID 563313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).