ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate

C20H19BrN2O2S — CID 1390732

IUPACethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1sc2nc3c(c(-c4ccc(Br)cc4)c2c1N)CCCC3
InChIInChI=1S/C20H19BrN2O2S/c1-2-25-20(24)18-17(22)16-15(11-7-9-12(21)10-8-11)13-5-3-4-6-14(13)23-19(16)26-18/h7-10H,2-6,22H2,1H3
InChIKeySHEHZPDJWJNVFD-UHFFFAOYSA-N
MW431.36 g/mol
LogP5.36
Rot. Bonds3

About ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate

ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate (PubChem CID 1390732) has the molecular formula C20H19BrN2O2S and a molecular weight of 431.36 g/mol. Its IUPAC name is ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
PubChem CID1390732
Molecular FormulaC20H19BrN2O2S
Molecular Weight431.36 g/mol
Exact Mass430.04
IUPAC Nameethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1sc2nc3c(c(-c4ccc(Br)cc4)c2c1N)CCCC3
InChIInChI=1S/C20H19BrN2O2S/c1-2-25-20(24)18-17(22)16-15(11-7-9-12(21)10-8-11)13-5-3-4-6-14(13)23-19(16)26-18/h7-10H,2-6,22H2,1H3
InChIKeySHEHZPDJWJNVFD-UHFFFAOYSA-N
XLogP5.36
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate (CID 1390732) is ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate is CCOC(=O)c1sc2nc3c(c(-c4ccc(Br)cc4)c2c1N)CCCC3.
What is the InChIKey of ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate?
The InChIKey is SHEHZPDJWJNVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2S/c1-2-25-20(24)18-17(22)16-15(11-7-9-12(21)10-8-11)13-5-3-4-6-14(13)23-19(16)26-18/h7-10H,2-6,22H2,1H3.
What are the key properties of ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate?
ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate has a molecular weight of 431.36 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate is sourced from PubChem (CID 1390732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).