ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C23H28N2O4S — CID 1028383

IUPACethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)sc(C(N)=O)c1C
InChIInChI=1S/C23H28N2O4S/c1-6-29-22(28)17-12(2)18(19(24)26)30-21(17)25-20(27)16-11-15(16)13-7-9-14(10-8-13)23(3,4)5/h7-10,15-16H,6,11H2,1-5H3,(H2,24,26)(H,25,27)/t15-,16-/m1/s1
InChIKeyDNAPGNWGOOJPFW-HZPDHXFCSA-N
MW428.55 g/mol
LogP4.37
Rot. Bonds6

About ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 1028383) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID1028383
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Nameethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)sc(C(N)=O)c1C
InChIInChI=1S/C23H28N2O4S/c1-6-29-22(28)17-12(2)18(19(24)26)30-21(17)25-20(27)16-11-15(16)13-7-9-14(10-8-13)23(3,4)5/h7-10,15-16H,6,11H2,1-5H3,(H2,24,26)(H,25,27)/t15-,16-/m1/s1
InChIKeyDNAPGNWGOOJPFW-HZPDHXFCSA-N
XLogP4.37
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 4051432
ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 2931549
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
CID 3552288
ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate
CID 40737756
ethyl 5-carbamoyl-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17376108
ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2862437
ethyl 2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1272849
ethyl 5-carbamoyl-4-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 2932484
ethyl 5-carbamoyl-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 897989
4-ethyl-5-methyl-2-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiophene-3-carboxamide
CID 898789

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 1028383) is ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is DNAPGNWGOOJPFW-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-6-29-22(28)17-12(2)18(19(24)26)30-21(17)25-20(27)16-11-15(16)13-7-9-14(10-8-13)23(3,4)5/h7-10,15-16H,6,11H2,1-5H3,(H2,24,26)(H,25,27)/t15-,16-/m1/s1.
What are the key properties of ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1028383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).