methyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H27NO4S — CID 143029530

IUPACmethyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESC=C/C(=C\C=C(\C)C(C)C)OCC(=O)Nc1sc2c(c1C(=O)OC)CCC2
InChIInChI=1S/C21H27NO4S/c1-6-15(11-10-14(4)13(2)3)26-12-18(23)22-20-19(21(24)25-5)16-8-7-9-17(16)27-20/h6,10-11,13H,1,7-9,12H2,2-5H3,(H,22,23)/b14-10-,15-11+
InChIKeyQRZVBVWTXYULIT-YCRUPXPOSA-N
MW389.52 g/mol
LogP4.65
Rot. Bonds8

About methyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 143029530) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is methyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID143029530
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Namemethyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESC=C/C(=C\C=C(\C)C(C)C)OCC(=O)Nc1sc2c(c1C(=O)OC)CCC2
InChIInChI=1S/C21H27NO4S/c1-6-15(11-10-14(4)13(2)3)26-12-18(23)22-20-19(21(24)25-5)16-8-7-9-17(16)27-20/h6,10-11,13H,1,7-9,12H2,2-5H3,(H,22,23)/b14-10-,15-11+
InChIKeyQRZVBVWTXYULIT-YCRUPXPOSA-N
XLogP4.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(2-propan-2-yloxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 115609864
methyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2417603
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16539862
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 4215488
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519556
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3593918
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2367057
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[4-(methylamino)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 61252877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 143029530) is methyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is C=C/C(=C\C=C(\C)C(C)C)OCC(=O)Nc1sc2c(c1C(=O)OC)CCC2.
What is the InChIKey of methyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is QRZVBVWTXYULIT-YCRUPXPOSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-6-15(11-10-14(4)13(2)3)26-12-18(23)22-20-19(21(24)25-5)16-8-7-9-17(16)27-20/h6,10-11,13H,1,7-9,12H2,2-5H3,(H,22,23)/b14-10-,15-11+.
What are the key properties of methyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3E,5Z)-6,7-dimethylocta-1,3,5-trien-3-yl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 143029530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).