methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C25H35NO4S — CID 66909358

IUPACmethyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCC1(C(O)CC=C[C@@H]2[C@@H](CCCc3ccc(C(=O)OC)s3)[C@H](C#N)C[C@H]2O)CCC1
InChIInChI=1S/C25H35NO4S/c1-3-25(13-6-14-25)23(28)10-5-9-20-19(17(16-26)15-21(20)27)8-4-7-18-11-12-22(31-18)24(29)30-2/h5,9,11-12,17,19-21,23,27-28H,3-4,6-8,10,13-15H2,1-2H3/t17-,19-,20+,21+,23?/m0/s1
InChIKeyZOTPTJWAHGZUEK-ATSBYXGFSA-N
MW445.63 g/mol
LogP4.88
Rot. Bonds10

About methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 66909358) has the molecular formula C25H35NO4S and a molecular weight of 445.63 g/mol. Its IUPAC name is methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID66909358
Molecular FormulaC25H35NO4S
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC Namemethyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCC1(C(O)CC=C[C@@H]2[C@@H](CCCc3ccc(C(=O)OC)s3)[C@H](C#N)C[C@H]2O)CCC1
InChIInChI=1S/C25H35NO4S/c1-3-25(13-6-14-25)23(28)10-5-9-20-19(17(16-26)15-21(20)27)8-4-7-18-11-12-22(31-18)24(29)30-2/h5,9,11-12,17,19-21,23,27-28H,3-4,6-8,10,13-15H2,1-2H3/t17-,19-,20+,21+,23?/m0/s1
InChIKeyZOTPTJWAHGZUEK-ATSBYXGFSA-N
XLogP4.88
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 66909358) is methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is CCC1(C(O)CC=C[C@@H]2[C@@H](CCCc3ccc(C(=O)OC)s3)[C@H](C#N)C[C@H]2O)CCC1.
What is the InChIKey of methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is ZOTPTJWAHGZUEK-ATSBYXGFSA-N. The full InChI is InChI=1S/C25H35NO4S/c1-3-25(13-6-14-25)23(28)10-5-9-20-19(17(16-26)15-21(20)27)8-4-7-18-11-12-22(31-18)24(29)30-2/h5,9,11-12,17,19-21,23,27-28H,3-4,6-8,10,13-15H2,1-2H3/t17-,19-,20+,21+,23?/m0/s1.
What are the key properties of methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 445.63 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 66909358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).