(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

C29H31N3O4S2 — CID 43950591

About (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

(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 (PubChem CID 43950591) has the molecular formula C29H31N3O4S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 43950591
• Molecular Formula: C29H31N3O4S2
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.18
• IUPAC Name: (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
• SMILES: COc1cc(/C=C/C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc(OC)c1OC
• InChI: InChI=1S/C29H31N3O4S2/c1-17(2)32-13-12-19-24(16-32)38-29(26(19)28-30-20-8-6-7-9-23(20)37-28)31-25(33)11-10-18-14-21(34-3)27(36-5)22(15-18)35-4/h6-11,14-15,17H,12-13,16H2,1-5H3,(H,31,33)/b11-10+
• InChIKey: LVCRMDSLWKKKGW-ZHACJKMWSA-N
• XLogP: 6.47
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	6.47
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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(/C=C/C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc(OC)c1OC.

What is the InChIKey of (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?

The InChIKey is LVCRMDSLWKKKGW-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H31N3O4S2/c1-17(2)32-13-12-19-24(16-32)38-29(26(19)28-30-20-8-6-7-9-23(20)37-28)31-25(33)11-10-18-14-21(34-3)27(36-5)22(15-18)35-4/h6-11,14-15,17H,12-13,16H2,1-5H3,(H,31,33)/b11-10+.

What are the key properties of (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?

(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 has a molecular weight of 549.72 g/mol, XLogP of 6.47, 8 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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 43950591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).