1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one

C22H20FN3O2S2 — CID 59311949

IUPAC1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(F)ccc3S4)c(N)sc2n1
InChIInChI=1S/C22H20FN3O2S2/c1-12-2-4-14-18(19(24)29-20(14)25-12)21(28)26-8-6-22(7-9-26)11-16(27)15-10-13(23)3-5-17(15)30-22/h2-5,10H,6-9,11,24H2,1H3
InChIKeyIMLBGIAAPGOKJE-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.68
Rot. Bonds1

About 1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one

1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one (PubChem CID 59311949) has the molecular formula C22H20FN3O2S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one
PubChem CID59311949
Molecular FormulaC22H20FN3O2S2
Molecular Weight441.55 g/mol
Exact Mass441.10
IUPAC Name1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(F)ccc3S4)c(N)sc2n1
InChIInChI=1S/C22H20FN3O2S2/c1-12-2-4-14-18(19(24)29-20(14)25-12)21(28)26-8-6-22(7-9-26)11-16(27)15-10-13(23)3-5-17(15)30-22/h2-5,10H,6-9,11,24H2,1H3
InChIKeyIMLBGIAAPGOKJE-UHFFFAOYSA-N
XLogP4.68
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-Piperidinylcarbonyl)-5,6,7,8-tetrahydrothieno(2,3-B)quinolin-3-amine
CID 697512
3-amino-N-(2,6-difluorophenyl)-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1508263
3-amino-N-benzyl-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1541121
3-amino-N,N-diethyl-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 1541587
3-Amino-N,N-diethyl-6-PH-4-(trifluoromethyl)thieno(2,3-B)pyridine-2-carboxamide
CID 1157648
3-amino-6-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 1004132
(3-Amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-2-yl)(4-fluorophenyl)methanone
CID 690869
1-{3-amino-2-[(4-fluorophenyl)carbonyl]-4-(trifluoromethyl)-7,8-dihydrothieno[2,3-b][1,6]naphthyridin-6(5H)-yl}ethanone
CID 1510902
(3-Amino-6-ethyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-2-yl)(phenyl)methanone
CID 706939
3-amino-N-[4-(diethylamino)phenyl]-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1508260
(3-amino-6-ethyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-2-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 1509257
(3-amino-6-methylthieno[2,3-b]quinolin-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1156700

Frequently Asked Questions

What is the IUPAC name of 1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one (CID 59311949) is 1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one is Cc1ccc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(F)ccc3S4)c(N)sc2n1.
What is the InChIKey of 1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one?
The InChIKey is IMLBGIAAPGOKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S2/c1-12-2-4-14-18(19(24)29-20(14)25-12)21(28)26-8-6-22(7-9-26)11-16(27)15-10-13(23)3-5-17(15)30-22/h2-5,10H,6-9,11,24H2,1H3.
What are the key properties of 1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one?
1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one has a molecular weight of 441.55 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-amino-6-methylthieno[2,3-b]pyridine-3-carbonyl)-6-fluorospiro[3H-thiochromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 59311949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).