[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate

C21H22N2O4S — CID 7791921

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
SMILESC[C@H](OC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CC1)C(=O)NC1CC1
InChIInChI=1S/C21H22N2O4S/c1-12(18(24)22-15-9-10-15)27-21(26)17-16(13-5-3-2-4-6-13)11-28-20(17)23-19(25)14-7-8-14/h2-6,11-12,14-15H,7-10H2,1H3,(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeyDCQUGMOSCISTBB-LBPRGKRZSA-N
MW398.48 g/mol
LogP3.59
Rot. Bonds7

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 7791921) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
PubChem CID7791921
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
SMILESC[C@H](OC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CC1)C(=O)NC1CC1
InChIInChI=1S/C21H22N2O4S/c1-12(18(24)22-15-9-10-15)27-21(26)17-16(13-5-3-2-4-6-13)11-28-20(17)23-19(25)14-7-8-14/h2-6,11-12,14-15H,7-10H2,1H3,(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeyDCQUGMOSCISTBB-LBPRGKRZSA-N
XLogP3.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791916
cis-(1R,2S)-2-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1014544
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791906
(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129267
methyl 2-(cyclopropanecarbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19228640
(1S,6R)-6-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40559120
[2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 2500299
6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377600
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
CID 9126685
methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate
CID 19228631
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 17034833
(1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51705997

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate (CID 7791921) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate is C[C@H](OC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CC1)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is DCQUGMOSCISTBB-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-12(18(24)22-15-9-10-15)27-21(26)17-16(13-5-3-2-4-6-13)11-28-20(17)23-19(25)14-7-8-14/h2-6,11-12,14-15H,7-10H2,1H3,(H,22,24)(H,23,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 7791921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).