[3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate

C20H18ClN3O3S — CID 134155032

IUPAC[3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate
SMILESCC(=O)OC1CCCc2nc3sc(C(=O)Nc4ccccc4Cl)c(N)c3cc21
InChIInChI=1S/C20H18ClN3O3S/c1-10(25)27-16-8-4-7-14-11(16)9-12-17(22)18(28-20(12)24-14)19(26)23-15-6-3-2-5-13(15)21/h2-3,5-6,9,16H,4,7-8,22H2,1H3,(H,23,26)
InChIKeyWXDRCFOHKOBPSD-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.72
Rot. Bonds3

About [3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate

[3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate (PubChem CID 134155032) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is [3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate.

Molecular Properties

Compound Name[3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate
PubChem CID134155032
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name[3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate
SMILESCC(=O)OC1CCCc2nc3sc(C(=O)Nc4ccccc4Cl)c(N)c3cc21
InChIInChI=1S/C20H18ClN3O3S/c1-10(25)27-16-8-4-7-14-11(16)9-12-17(22)18(28-20(12)24-14)19(26)23-15-6-3-2-5-13(15)21/h2-3,5-6,9,16H,4,7-8,22H2,1H3,(H,23,26)
InChIKeyWXDRCFOHKOBPSD-UHFFFAOYSA-N
XLogP4.72
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate with MolForge

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Related Compounds

N-(7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridin-3-yl)benzamide
CID 917057
Ethyl 3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 690223
ethyl 3-amino-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxylate
CID 712868
Methyl 4-({[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]carbonyl}amino)benzoate
CID 1006899
Methyl 3-aminothieno[2,3-b]quinoline-2-carboxylate
CID 355513
methyl 3-amino-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxylate
CID 802441
Ethyl 3-amino-2-carbamoyl-6-methyl-4-phenylthieno[2,3-b]pyridine-5-carboxylate
CID 990724
4-{[(3-Amino-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)carbonyl]amino}benzoic acid
CID 1516716
Butyl 4-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]benzoate
CID 1622536
Propyl 3-amino-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 1627199
Isopropyl 3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 2215233
ethyl 3-amino-7-ethyl-7-methyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxylate
CID 3421545

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate?
The IUPAC name of [3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate (CID 134155032) is [3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate.
What is the SMILES notation for [3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate?
The canonical SMILES for [3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate is CC(=O)OC1CCCc2nc3sc(C(=O)Nc4ccccc4Cl)c(N)c3cc21.
What is the InChIKey of [3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate?
The InChIKey is WXDRCFOHKOBPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-10(25)27-16-8-4-7-14-11(16)9-12-17(22)18(28-20(12)24-14)19(26)23-15-6-3-2-5-13(15)21/h2-3,5-6,9,16H,4,7-8,22H2,1H3,(H,23,26).
What are the key properties of [3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate?
[3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate has a molecular weight of 415.90 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[(2-chlorophenyl)carbamoyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-5-yl] acetate is sourced from PubChem (CID 134155032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).