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

C20H26N2O4S — CID 36670376

IUPACmethyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26N2O4S/c1-26-18(24)17-15(3-5-27-17)22-16(23)2-4-21-19(25)20-9-12-6-13(10-20)8-14(7-12)11-20/h3,5,12-14H,2,4,6-11H2,1H3,(H,21,25)(H,22,23)
InChIKeyJGZIVPHRZCAURJ-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.20
Rot. Bonds6

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

methyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate (PubChem CID 36670376) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is methyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate
PubChem CID36670376
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Namemethyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26N2O4S/c1-26-18(24)17-15(3-5-27-17)22-16(23)2-4-21-19(25)20-9-12-6-13(10-20)8-14(7-12)11-20/h3,5,12-14H,2,4,6-11H2,1H3,(H,21,25)(H,22,23)
InChIKeyJGZIVPHRZCAURJ-UHFFFAOYSA-N
XLogP3.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-ethylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 8570754
methyl 2-[3-(adamantane-1-carbonylamino)propanoylamino]-4-cyclopropylthiophene-3-carboxylate
CID 75534418
N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 17490902
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
N-[3-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 31835828
methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781631
methyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate
CID 26467634
methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]thiophene-2-carboxylate
CID 30670553
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55936399
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502
methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]thiophene-2-carboxylate
CID 79610580
N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 16557267

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate (CID 36670376) is methyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate?
The InChIKey is JGZIVPHRZCAURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-26-18(24)17-15(3-5-27-17)22-16(23)2-4-21-19(25)20-9-12-6-13(10-20)8-14(7-12)11-20/h3,5,12-14H,2,4,6-11H2,1H3,(H,21,25)(H,22,23).
What are the key properties of methyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate?
methyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 36670376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).