[3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone

C25H16F3N3O2S2 — CID 2342779

IUPAC[3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone
SMILESNc1c(C(=O)c2ccc(OC(F)F)cc2)sc(Nc2ccc(F)cc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H16F3N3O2S2/c26-14-7-9-15(10-8-14)30-23-19(24-31-17-3-1-2-4-18(17)34-24)20(29)22(35-23)21(32)13-5-11-16(12-6-13)33-25(27)28/h1-12,25,30H,29H2
InChIKeyJDVKRGYUTGDAJA-UHFFFAOYSA-N
MW511.55 g/mol
LogP7.32
Rot. Bonds7

About [3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone

[3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone (PubChem CID 2342779) has the molecular formula C25H16F3N3O2S2 and a molecular weight of 511.55 g/mol. Its IUPAC name is [3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone
PubChem CID2342779
Molecular FormulaC25H16F3N3O2S2
Molecular Weight511.55 g/mol
Exact Mass511.06
IUPAC Name[3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone
SMILESNc1c(C(=O)c2ccc(OC(F)F)cc2)sc(Nc2ccc(F)cc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H16F3N3O2S2/c26-14-7-9-15(10-8-14)30-23-19(24-31-17-3-1-2-4-18(17)34-24)20(29)22(35-23)21(32)13-5-11-16(12-6-13)33-25(27)28/h1-12,25,30H,29H2
InChIKeyJDVKRGYUTGDAJA-UHFFFAOYSA-N
XLogP7.32
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone 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

(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)(4-methoxyphenyl)methanone
CID 698706
3-Amino-N,6-bis(4-methoxyphenyl)-4-(trifluoromethyl)thieno(2,3-B)pyridine-2-carboxamide
CID 1283826
3-Benzothiazol-2-yl-1-(4-ethoxy-phenyl)-propan-1-one
CID 1503445
2-[(4-Methoxyphenyl)carbonyl]-5H,6H,7H,8H-thieno[2,3-b]quinolin-3-amine
CID 2345204
2-(3-Methoxybenzoyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-B]pyridin-3-amine
CID 4137685
3-amino-N-(4-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1002397
3-amino-N-(2,5-difluorophenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1941998
3-Amino-N-(4-meo-PH)-6-PH-4-(trifluoromethyl)thieno(2,3-B)pyridine-2-carboxamide
CID 1022440
[3-Amino-6-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl](4-methoxyphenyl)methanone
CID 1002403
[3-Amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl](3-methoxyphenyl)methanone
CID 1004092
[3-Amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl](4-methoxyphenyl)methanone
CID 1190955
[3-Amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl](4-methoxyphenyl)methanone
CID 3677110

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone (CID 2342779) is [3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone is Nc1c(C(=O)c2ccc(OC(F)F)cc2)sc(Nc2ccc(F)cc2)c1-c1nc2ccccc2s1.
What is the InChIKey of [3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone?
The InChIKey is JDVKRGYUTGDAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O2S2/c26-14-7-9-15(10-8-14)30-23-19(24-31-17-3-1-2-4-18(17)34-24)20(29)22(35-23)21(32)13-5-11-16(12-6-13)33-25(27)28/h1-12,25,30H,29H2.
What are the key properties of [3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone?
[3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone has a molecular weight of 511.55 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 2342779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).