methyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate

C23H30N2O4S — CID 75534418

IUPACmethyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C2CC2)csc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O4S/c1-29-21(27)19-17(16-2-3-16)12-30-20(19)25-18(26)4-5-24-22(28)23-9-13-6-14(10-23)8-15(7-13)11-23/h12-16H,2-11H2,1H3,(H,24,28)(H,25,26)
InChIKeyYOYJHPQLNSNFGX-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.07
Rot. Bonds7

About methyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate

methyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate (PubChem CID 75534418) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is methyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate
PubChem CID75534418
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Namemethyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C2CC2)csc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O4S/c1-29-21(27)19-17(16-2-3-16)12-30-20(19)25-18(26)4-5-24-22(28)23-9-13-6-14(10-23)8-15(7-13)11-23/h12-16H,2-11H2,1H3,(H,24,28)(H,25,26)
InChIKeyYOYJHPQLNSNFGX-UHFFFAOYSA-N
XLogP4.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate (CID 75534418) is methyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate is COC(=O)c1c(C2CC2)csc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate?
The InChIKey is YOYJHPQLNSNFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-29-21(27)19-17(16-2-3-16)12-30-20(19)25-18(26)4-5-24-22(28)23-9-13-6-14(10-23)8-15(7-13)11-23/h12-16H,2-11H2,1H3,(H,24,28)(H,25,26).
What are the key properties of methyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate?
methyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate has a molecular weight of 430.57 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate is sourced from PubChem (CID 75534418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).