N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide

C29H28N2O4S2 — CID 98183042

About N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide

N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide (PubChem CID 98183042) has the molecular formula C29H28N2O4S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide
• PubChem CID: 98183042
• Molecular Formula: C29H28N2O4S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.15
• IUPAC Name: N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(OC)cc1)S(=O)(=O)c1cccc2ccccc12
• InChI: InChI=1S/C29H28N2O4S2/c1-3-17-30(37(33,34)27-10-6-8-21-7-4-5-9-24(21)27)20-28(32)31-18-15-26-25(16-19-36-26)29(31)22-11-13-23(35-2)14-12-22/h3-14,16,19,29H,1,15,17-18,20H2,2H3/t29-/m1/s1
• InChIKey: NGADOFWUHSLJQO-GDLZYMKVSA-N
• XLogP: 5.26
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide?

The IUPAC name of N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide (CID 98183042) is N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide.

What is the SMILES notation for N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide?

The canonical SMILES for N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide is C=CCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(OC)cc1)S(=O)(=O)c1cccc2ccccc12.

What is the InChIKey of N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide?

The InChIKey is NGADOFWUHSLJQO-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28N2O4S2/c1-3-17-30(37(33,34)27-10-6-8-21-7-4-5-9-24(21)27)20-28(32)31-18-15-26-25(16-19-36-26)29(31)22-11-13-23(35-2)14-12-22/h3-14,16,19,29H,1,15,17-18,20H2,2H3/t29-/m1/s1.

What are the key properties of N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide?

N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide has a molecular weight of 532.69 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide is sourced from PubChem (CID 98183042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).