(E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride

C27H28ClN3O4S2 — CID 121023583

About (E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride

(E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride (PubChem CID 121023583) has the molecular formula C27H28ClN3O4S2 and a molecular weight of 558.13 g/mol. Its IUPAC name is (E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
• PubChem CID: 121023583
• Molecular Formula: C27H28ClN3O4S2
• Molecular Weight: 558.13 g/mol
• Exact Mass: 557.12
• IUPAC Name: (E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
• SMILES: COc1cc(/C=C/C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc(OC)c1OC.Cl
• InChI: InChI=1S/C27H27N3O4S2.ClH/c1-30-12-11-17-22(15-30)36-27(24(17)26-28-18-7-5-6-8-21(18)35-26)29-23(31)10-9-16-13-19(32-2)25(34-4)20(14-16)33-3;/h5-10,13-14H,11-12,15H2,1-4H3,(H,29,31);1H/b10-9+
• InChIKey: VNYGXALOOROGMT-RRABGKBLSA-N
• XLogP: 6.11
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.13
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?

The IUPAC name of (E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride (CID 121023583) is (E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride is COc1cc(/C=C/C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc(OC)c1OC.Cl.

What is the InChIKey of (E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?

The InChIKey is VNYGXALOOROGMT-RRABGKBLSA-N. The full InChI is InChI=1S/C27H27N3O4S2.ClH/c1-30-12-11-17-22(15-30)36-27(24(17)26-28-18-7-5-6-8-21(18)35-26)29-23(31)10-9-16-13-19(32-2)25(34-4)20(14-16)33-3;/h5-10,13-14H,11-12,15H2,1-4H3,(H,29,31);1H/b10-9+;.

What are the key properties of (E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?

(E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride has a molecular weight of 558.13 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 121023583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).