4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one

C30H25N3O2S2 — CID 3296531

IUPAC4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one
SMILESCc1ccc(C)c(Nc2sc(-c3cc(=O)oc4c(C)c(C)ccc34)c(N)c2-c2nc3ccccc3s2)c1
InChIInChI=1S/C30H25N3O2S2/c1-15-9-10-17(3)22(13-15)33-30-25(29-32-21-7-5-6-8-23(21)36-29)26(31)28(37-30)20-14-24(34)35-27-18(4)16(2)11-12-19(20)27/h5-14,33H,31H2,1-4H3
InChIKeyGPLUPDNOWGUAKE-UHFFFAOYSA-N
MW523.68 g/mol
LogP8.36
Rot. Bonds4

About 4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one

4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one (PubChem CID 3296531) has the molecular formula C30H25N3O2S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one
PubChem CID3296531
Molecular FormulaC30H25N3O2S2
Molecular Weight523.68 g/mol
Exact Mass523.14
IUPAC Name4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one
SMILESCc1ccc(C)c(Nc2sc(-c3cc(=O)oc4c(C)c(C)ccc34)c(N)c2-c2nc3ccccc3s2)c1
InChIInChI=1S/C30H25N3O2S2/c1-15-9-10-17(3)22(13-15)33-30-25(29-32-21-7-5-6-8-23(21)36-29)26(31)28(37-30)20-14-24(34)35-27-18(4)16(2)11-12-19(20)27/h5-14,33H,31H2,1-4H3
InChIKeyGPLUPDNOWGUAKE-UHFFFAOYSA-N
XLogP8.36
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one (CID 3296531) is 4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one is Cc1ccc(C)c(Nc2sc(-c3cc(=O)oc4c(C)c(C)ccc34)c(N)c2-c2nc3ccccc3s2)c1.
What is the InChIKey of 4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one?
The InChIKey is GPLUPDNOWGUAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2S2/c1-15-9-10-17(3)22(13-15)33-30-25(29-32-21-7-5-6-8-23(21)36-29)26(31)28(37-30)20-14-24(34)35-27-18(4)16(2)11-12-19(20)27/h5-14,33H,31H2,1-4H3.
What are the key properties of 4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one?
4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one has a molecular weight of 523.68 g/mol, XLogP of 8.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 3296531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).