methyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate

C28H38N4O3S — CID 70989018

IUPACmethyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate
SMILESCCCC(CC)C(=O)N(c1cc(C2=CCCCC2)sc1C(=O)OC)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C28H38N4O3S/c1-4-10-20(5-2)26(33)32(22-13-17-31(18-14-22)28-29-15-9-16-30-28)23-19-24(21-11-7-6-8-12-21)36-25(23)27(34)35-3/h9,11,15-16,19-20,22H,4-8,10,12-14,17-18H2,1-3H3
InChIKeyCPOIIPYMNRMZOK-UHFFFAOYSA-N
MW510.70 g/mol
LogP6.11
Rot. Bonds9

About methyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate

methyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate (PubChem CID 70989018) has the molecular formula C28H38N4O3S and a molecular weight of 510.70 g/mol. Its IUPAC name is methyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate
PubChem CID70989018
Molecular FormulaC28H38N4O3S
Molecular Weight510.70 g/mol
Exact Mass510.27
IUPAC Namemethyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate
SMILESCCCC(CC)C(=O)N(c1cc(C2=CCCCC2)sc1C(=O)OC)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C28H38N4O3S/c1-4-10-20(5-2)26(33)32(22-13-17-31(18-14-22)28-29-15-9-16-30-28)23-19-24(21-11-7-6-8-12-21)36-25(23)27(34)35-3/h9,11,15-16,19-20,22H,4-8,10,12-14,17-18H2,1-3H3
InChIKeyCPOIIPYMNRMZOK-UHFFFAOYSA-N
XLogP6.11
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate (CID 70989018) is methyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate is CCCC(CC)C(=O)N(c1cc(C2=CCCCC2)sc1C(=O)OC)C1CCN(c2ncccn2)CC1.
What is the InChIKey of methyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate?
The InChIKey is CPOIIPYMNRMZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3S/c1-4-10-20(5-2)26(33)32(22-13-17-31(18-14-22)28-29-15-9-16-30-28)23-19-24(21-11-7-6-8-12-21)36-25(23)27(34)35-3/h9,11,15-16,19-20,22H,4-8,10,12-14,17-18H2,1-3H3.
What are the key properties of methyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate?
methyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate has a molecular weight of 510.70 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohexen-1-yl)-3-[2-ethylpentanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 70989018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).