3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide

C32H28ClN3O8S — CID 155486647

IUPAC3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3c(oc(-c4ccccc4)c3CC(=O)NCCC(=O)Nc3nccs3)C[C@H]1C)C2=O
InChIInChI=1S/C32H28ClN3O8S/c1-16-13-20-24(29(39)32(16)30(40)25-19(41-2)15-21(42-3)26(33)28(25)44-32)18(27(43-20)17-7-5-4-6-8-17)14-23(38)34-10-9-22(37)36-31-35-11-12-45-31/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3,(H,34,38)(H,35,36,37)/t16-,32+/m1/s1
InChIKeyOVKGQYMCKOKHJM-FTDQSSOUSA-N
MW650.11 g/mol
LogP5.15
Rot. Bonds9

About 3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide

3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 155486647) has the molecular formula C32H28ClN3O8S and a molecular weight of 650.11 g/mol. Its IUPAC name is 3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID155486647
Molecular FormulaC32H28ClN3O8S
Molecular Weight650.11 g/mol
Exact Mass649.13
IUPAC Name3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3c(oc(-c4ccccc4)c3CC(=O)NCCC(=O)Nc3nccs3)C[C@H]1C)C2=O
InChIInChI=1S/C32H28ClN3O8S/c1-16-13-20-24(29(39)32(16)30(40)25-19(41-2)15-21(42-3)26(33)28(25)44-32)18(27(43-20)17-7-5-4-6-8-17)14-23(38)34-10-9-22(37)36-31-35-11-12-45-31/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3,(H,34,38)(H,35,36,37)/t16-,32+/m1/s1
InChIKeyOVKGQYMCKOKHJM-FTDQSSOUSA-N
XLogP5.15
TPSA146.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.11
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide (CID 155486647) is 3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3c(oc(-c4ccccc4)c3CC(=O)NCCC(=O)Nc3nccs3)C[C@H]1C)C2=O.
What is the InChIKey of 3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is OVKGQYMCKOKHJM-FTDQSSOUSA-N. The full InChI is InChI=1S/C32H28ClN3O8S/c1-16-13-20-24(29(39)32(16)30(40)25-19(41-2)15-21(42-3)26(33)28(25)44-32)18(27(43-20)17-7-5-4-6-8-17)14-23(38)34-10-9-22(37)36-31-35-11-12-45-31/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3,(H,34,38)(H,35,36,37)/t16-,32+/m1/s1.
What are the key properties of 3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide?
3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 650.11 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetyl]amino]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 155486647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).