(E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide

C25H25N3OS3 — CID 6089260

IUPAC(E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide
SMILESCC1(C)Cc2c(sc(NC(=O)/C=C/c3cccs3)c2-c2nc3ccccc3s2)C(C)(C)N1
InChIInChI=1S/C25H25N3OS3/c1-24(2)14-16-20(22-26-17-9-5-6-10-18(17)31-22)23(32-21(16)25(3,4)28-24)27-19(29)12-11-15-8-7-13-30-15/h5-13,28H,14H2,1-4H3,(H,27,29)/b12-11+
InChIKeyFVKLFGZVPSVLHN-VAWYXSNFSA-N
MW479.70 g/mol
LogP6.90
Rot. Bonds4

About (E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 6089260) has the molecular formula C25H25N3OS3 and a molecular weight of 479.70 g/mol. Its IUPAC name is (E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide
PubChem CID6089260
Molecular FormulaC25H25N3OS3
Molecular Weight479.70 g/mol
Exact Mass479.12
IUPAC Name(E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide
SMILESCC1(C)Cc2c(sc(NC(=O)/C=C/c3cccs3)c2-c2nc3ccccc3s2)C(C)(C)N1
InChIInChI=1S/C25H25N3OS3/c1-24(2)14-16-20(22-26-17-9-5-6-10-18(17)31-22)23(32-21(16)25(3,4)28-24)27-19(29)12-11-15-8-7-13-30-15/h5-13,28H,14H2,1-4H3,(H,27,29)/b12-11+
InChIKeyFVKLFGZVPSVLHN-VAWYXSNFSA-N
XLogP6.90
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.70
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide with MolForge

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide
CID 4156958
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
CID 3353864
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(dimethylamino)benzamide
CID 4607920
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide
CID 4547145
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 3605288
ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate
CID 16874604
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 4202203
(Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide
CID 27421574
ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4191867
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 71962512
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 1290227
(E)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43950591

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide (CID 6089260) is (E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide is CC1(C)Cc2c(sc(NC(=O)/C=C/c3cccs3)c2-c2nc3ccccc3s2)C(C)(C)N1.
What is the InChIKey of (E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is FVKLFGZVPSVLHN-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H25N3OS3/c1-24(2)14-16-20(22-26-17-9-5-6-10-18(17)31-22)23(32-21(16)25(3,4)28-24)27-19(29)12-11-15-8-7-13-30-15/h5-13,28H,14H2,1-4H3,(H,27,29)/b12-11+.
What are the key properties of (E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 479.70 g/mol, XLogP of 6.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 6089260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).