(5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide

C28H27ClN2O6S — CID 71504081

About (5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide

(5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide (PubChem CID 71504081) has the molecular formula C28H27ClN2O6S and a molecular weight of 555.05 g/mol. Its IUPAC name is (5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide.

Molecular Properties

• Compound Name: (5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide
• PubChem CID: 71504081
• Molecular Formula: C28H27ClN2O6S
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.13
• IUPAC Name: (5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide
• SMILES: COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C(=S)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C28H27ClN2O6S/c1-32-20-9-8-18-19(24(20)33-2)13-35-25(18)23-22-15(12-21-26(27(22)34-3)37-14-36-21)10-11-31(23)28(38)30-17-6-4-16(29)5-7-17/h4-9,12,23,25H,10-11,13-14H2,1-3H3,(H,30,38)/t23-,25+/m1/s1
• InChIKey: GHZZYCGGGZSCOR-NOZRDPDXSA-N
• XLogP: 5.66
• TPSA: 70.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide?

The IUPAC name of (5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide (CID 71504081) is (5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide.

What is the SMILES notation for (5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide?

The canonical SMILES for (5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide is COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C(=S)Nc1ccc(Cl)cc1.

What is the InChIKey of (5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide?

The InChIKey is GHZZYCGGGZSCOR-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H27ClN2O6S/c1-32-20-9-8-18-19(24(20)33-2)13-35-25(18)23-22-15(12-21-26(27(22)34-3)37-14-36-21)10-11-31(23)28(38)30-17-6-4-16(29)5-7-17/h4-9,12,23,25H,10-11,13-14H2,1-3H3,(H,30,38)/t23-,25+/m1/s1.

What are the key properties of (5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide?

(5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide has a molecular weight of 555.05 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide is sourced from PubChem (CID 71504081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).