1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone

C28H34N4O2S — CID 87048523

IUPAC1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3sc4nc5c(cc4c3N)CC(C(C)(C)C)CC5)CC2)cc1
InChIInChI=1S/C28H34N4O2S/c1-17(33)18-5-8-21(9-6-18)31-11-13-32(14-12-31)27(34)25-24(29)22-16-19-15-20(28(2,3)4)7-10-23(19)30-26(22)35-25/h5-6,8-9,16,20H,7,10-15,29H2,1-4H3
InChIKeyTYCIUMPAYUAPJH-UHFFFAOYSA-N
MW490.67 g/mol
LogP5.19
Rot. Bonds3

About 1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 87048523) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is 1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone
PubChem CID87048523
Molecular FormulaC28H34N4O2S
Molecular Weight490.67 g/mol
Exact Mass490.24
IUPAC Name1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3sc4nc5c(cc4c3N)CC(C(C)(C)C)CC5)CC2)cc1
InChIInChI=1S/C28H34N4O2S/c1-17(33)18-5-8-21(9-6-18)31-11-13-32(14-12-31)27(34)25-24(29)22-16-19-15-20(28(2,3)4)7-10-23(19)30-26(22)35-25/h5-6,8-9,16,20H,7,10-15,29H2,1-4H3
InChIKeyTYCIUMPAYUAPJH-UHFFFAOYSA-N
XLogP5.19
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 23999169
1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 7832052
ethyl (6R)-3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 839012
(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-ethoxyphenyl)methanone
CID 23859661
1-[4-[4-(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 87048503
[4-(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 23999159
1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 87048518
1-[4-[4-(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 87048490
3-amino-6-tert-butyl-N-(2,3-dimethylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23774829
3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23832695
(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 23744148
(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone
CID 23971353

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone (CID 87048523) is 1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc5c(cc4c3N)CC(C(C)(C)C)CC5)CC2)cc1.
What is the InChIKey of 1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is TYCIUMPAYUAPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-17(33)18-5-8-21(9-6-18)31-11-13-32(14-12-31)27(34)25-24(29)22-16-19-15-20(28(2,3)4)7-10-23(19)30-26(22)35-25/h5-6,8-9,16,20H,7,10-15,29H2,1-4H3.
What are the key properties of 1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 490.67 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 87048523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).