methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate

C26H39NO4S — CID 89163485

IUPACmethyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate
SMILESC=C1CCC(c2cc(N(C(=O)C(CC)CCC)C3CCC(O)CC3)c(C(=O)OC)s2)CC1
InChIInChI=1S/C26H39NO4S/c1-5-7-18(6-2)25(29)27(20-12-14-21(28)15-13-20)22-16-23(32-24(22)26(30)31-4)19-10-8-17(3)9-11-19/h16,18-21,28H,3,5-15H2,1-2,4H3
InChIKeyBFTDBVVITYLETJ-UHFFFAOYSA-N
MW461.67 g/mol
LogP6.21
Rot. Bonds8

About methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate

methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate (PubChem CID 89163485) has the molecular formula C26H39NO4S and a molecular weight of 461.67 g/mol. Its IUPAC name is methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate
PubChem CID89163485
Molecular FormulaC26H39NO4S
Molecular Weight461.67 g/mol
Exact Mass461.26
IUPAC Namemethyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate
SMILESC=C1CCC(c2cc(N(C(=O)C(CC)CCC)C3CCC(O)CC3)c(C(=O)OC)s2)CC1
InChIInChI=1S/C26H39NO4S/c1-5-7-18(6-2)25(29)27(20-12-14-21(28)15-13-20)22-16-23(32-24(22)26(30)31-4)19-10-8-17(3)9-11-19/h16,18-21,28H,3,5-15H2,1-2,4H3
InChIKeyBFTDBVVITYLETJ-UHFFFAOYSA-N
XLogP6.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate
CID 89163487
methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate
CID 70989127
methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate
CID 89468640
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 71101133
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338
methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 67985998
methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 67476670
methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate
CID 70903455
methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene
CID 143324635
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate
CID 89367679
methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 70989006
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate
CID 144519018

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate (CID 89163485) is methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate is C=C1CCC(c2cc(N(C(=O)C(CC)CCC)C3CCC(O)CC3)c(C(=O)OC)s2)CC1.
What is the InChIKey of methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate?
The InChIKey is BFTDBVVITYLETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4S/c1-5-7-18(6-2)25(29)27(20-12-14-21(28)15-13-20)22-16-23(32-24(22)26(30)31-4)19-10-8-17(3)9-11-19/h16,18-21,28H,3,5-15H2,1-2,4H3.
What are the key properties of methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate?
methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate has a molecular weight of 461.67 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate is sourced from PubChem (CID 89163485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).