propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate

C23H38N2O4S — CID 3456743

IUPACpropan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate
SMILESCCCCCCCCC(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C23H38N2O4S/c1-7-10-11-12-13-14-15-18(26)24-21-19(23(28)29-16(4)5)17(6)20(30-21)22(27)25(8-2)9-3/h16H,7-15H2,1-6H3,(H,24,26)
InChIKeyAHOIUHSXIVWQAV-UHFFFAOYSA-N
MW438.63 g/mol
LogP5.79
Rot. Bonds13

About propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate

propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate (PubChem CID 3456743) has the molecular formula C23H38N2O4S and a molecular weight of 438.63 g/mol. Its IUPAC name is propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate
PubChem CID3456743
Molecular FormulaC23H38N2O4S
Molecular Weight438.63 g/mol
Exact Mass438.26
IUPAC Namepropan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate
SMILESCCCCCCCCC(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C23H38N2O4S/c1-7-10-11-12-13-14-15-18(26)24-21-19(23(28)29-16(4)5)17(6)20(30-21)22(27)25(8-2)9-3/h16H,7-15H2,1-6H3,(H,24,26)
InChIKeyAHOIUHSXIVWQAV-UHFFFAOYSA-N
XLogP5.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate
CID 4066254
propan-2-yl 5-(diethylcarbamoyl)-2-(2-ethylbutanoylamino)-4-methylthiophene-3-carboxylate
CID 5093414
propan-2-yl 2-[(2,2-dichloroacetyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1028227
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate
CID 4549408
propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3562624
ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3416227
propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 1001069
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047
ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate
CID 4054403

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate (CID 3456743) is propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate is CCCCCCCCC(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate?
The InChIKey is AHOIUHSXIVWQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4S/c1-7-10-11-12-13-14-15-18(26)24-21-19(23(28)29-16(4)5)17(6)20(30-21)22(27)25(8-2)9-3/h16H,7-15H2,1-6H3,(H,24,26).
What are the key properties of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate?
propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate has a molecular weight of 438.63 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 3456743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).