propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate

C18H21NO3S — CID 46657556

IUPACpropan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate
SMILESCc1ccsc1C(=O)NC(CC(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C18H21NO3S/c1-12(2)22-16(20)11-15(14-7-5-4-6-8-14)19-18(21)17-13(3)9-10-23-17/h4-10,12,15H,11H2,1-3H3,(H,19,21)
InChIKeySCLOBPZVWPODPR-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.87
Rot. Bonds6

About propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate

propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate (PubChem CID 46657556) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate
PubChem CID46657556
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Namepropan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate
SMILESCc1ccsc1C(=O)NC(CC(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C18H21NO3S/c1-12(2)22-16(20)11-15(14-7-5-4-6-8-14)19-18(21)17-13(3)9-10-23-17/h4-10,12,15H,11H2,1-3H3,(H,19,21)
InChIKeySCLOBPZVWPODPR-UHFFFAOYSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)-1-phenylethyl]-3-methylthiophene-2-carboxamide
CID 86909665
propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
CID 119695273
propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate
CID 55532937
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 119274327
propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
CID 46698905
propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate
CID 46686826
propan-2-yl 3-[[4-(4-carbamoylphenoxy)benzoyl]amino]-3-phenylpropanoate
CID 56545987
propan-2-yl 3-[[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]-3-phenylpropanoate
CID 55463579
propan-2-yl 3-phenyl-3-(3-thiophen-3-ylpropanoylamino)propanoate
CID 134017831
propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
CID 55464119
propan-2-yl 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate
CID 46483434
propan-2-yl 3-[3-(2-hydroxyphenyl)propanoylamino]-3-phenylpropanoate
CID 43035542

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate (CID 46657556) is propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate is Cc1ccsc1C(=O)NC(CC(=O)OC(C)C)c1ccccc1.
What is the InChIKey of propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is SCLOBPZVWPODPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12(2)22-16(20)11-15(14-7-5-4-6-8-14)19-18(21)17-13(3)9-10-23-17/h4-10,12,15H,11H2,1-3H3,(H,19,21).
What are the key properties of propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate?
propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 331.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 46657556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).