7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine

C21H16N4S2 — CID 18450870

IUPAC7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine
SMILESCc1nc2cc(-c3csc4c(-c5ccc(N)cc5)cnc(N)c34)ccc2s1
InChIInChI=1S/C21H16N4S2/c1-11-25-17-8-13(4-7-18(17)27-11)16-10-26-20-15(9-24-21(23)19(16)20)12-2-5-14(22)6-3-12/h2-10H,22H2,1H3,(H2,23,24)
InChIKeyNSQMGFCJXCRHPW-UHFFFAOYSA-N
MW388.52 g/mol
LogP5.71
Rot. Bonds2

About 7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine

7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine (PubChem CID 18450870) has the molecular formula C21H16N4S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine.

Molecular Properties

Compound Name7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine
PubChem CID18450870
Molecular FormulaC21H16N4S2
Molecular Weight388.52 g/mol
Exact Mass388.08
IUPAC Name7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine
SMILESCc1nc2cc(-c3csc4c(-c5ccc(N)cc5)cnc(N)c34)ccc2s1
InChIInChI=1S/C21H16N4S2/c1-11-25-17-8-13(4-7-18(17)27-11)16-10-26-20-15(9-24-21(23)19(16)20)12-2-5-14(22)6-3-12/h2-10H,22H2,1H3,(H2,23,24)
InChIKeyNSQMGFCJXCRHPW-UHFFFAOYSA-N
XLogP5.71
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine?
The IUPAC name of 7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine (CID 18450870) is 7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine.
What is the SMILES notation for 7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine?
The canonical SMILES for 7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine is Cc1nc2cc(-c3csc4c(-c5ccc(N)cc5)cnc(N)c34)ccc2s1.
What is the InChIKey of 7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine?
The InChIKey is NSQMGFCJXCRHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S2/c1-11-25-17-8-13(4-7-18(17)27-11)16-10-26-20-15(9-24-21(23)19(16)20)12-2-5-14(22)6-3-12/h2-10H,22H2,1H3,(H2,23,24).
What are the key properties of 7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine?
7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine has a molecular weight of 388.52 g/mol, XLogP of 5.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 18450870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).