3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C21H17N5O3S2 — CID 23858471

IUPAC3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESNc1c(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)sc2nc3c(cc12)CCCC3
InChIInChI=1S/C21H17N5O3S2/c22-17-14-9-12-4-1-2-7-15(12)23-20(14)31-18(17)19(27)25-21-24-16(10-30-21)11-5-3-6-13(8-11)26(28)29/h3,5-6,8-10H,1-2,4,7,22H2,(H,24,25,27)
InChIKeyYLNGDMPZWIPFMN-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.04
Rot. Bonds4

About 3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 23858471) has the molecular formula C21H17N5O3S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID23858471
Molecular FormulaC21H17N5O3S2
Molecular Weight451.53 g/mol
Exact Mass451.08
IUPAC Name3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESNc1c(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)sc2nc3c(cc12)CCCC3
InChIInChI=1S/C21H17N5O3S2/c22-17-14-9-12-4-1-2-7-15(12)23-20(14)31-18(17)19(27)25-21-24-16(10-30-21)11-5-3-6-13(8-11)26(28)29/h3,5-6,8-10H,1-2,4,7,22H2,(H,24,25,27)
InChIKeyYLNGDMPZWIPFMN-UHFFFAOYSA-N
XLogP5.04
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23942320
3-amino-6-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23772164
3-amino-6-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 155525324
3,6-diamino-5-cyano-4-(furan-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 23914391
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
3-amino-N-(3-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23803874
6-amino-N-(3-carbamoyl-4-phenylthiophen-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23832655
1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 60584227
6-amino-N-(1,3-thiazol-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 805392
5-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1247348
4-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3324049
3-amino-N-(2-fluorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 2059515

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 23858471) is 3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is Nc1c(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)sc2nc3c(cc12)CCCC3.
What is the InChIKey of 3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is YLNGDMPZWIPFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S2/c22-17-14-9-12-4-1-2-7-15(12)23-20(14)31-18(17)19(27)25-21-24-16(10-30-21)11-5-3-6-13(8-11)26(28)29/h3,5-6,8-10H,1-2,4,7,22H2,(H,24,25,27).
What are the key properties of 3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 23858471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).