methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate

C16H21NO3S — CID 97313167

IUPACmethyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C
InChIInChI=1S/C16H21NO3S/c1-9(2)8-11-12(16(11,3)4)13(18)17-14-10(6-7-21-14)15(19)20-5/h6-8,11-12H,1-5H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyHMIUEEWZKZFZLA-NWDGAFQWSA-N
MW307.42 g/mol
LogP3.71
Rot. Bonds4

About methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate

methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate (PubChem CID 97313167) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate
PubChem CID97313167
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Namemethyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C
InChIInChI=1S/C16H21NO3S/c1-9(2)8-11-12(16(11,3)4)13(18)17-14-10(6-7-21-14)15(19)20-5/h6-8,11-12H,1-5H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyHMIUEEWZKZFZLA-NWDGAFQWSA-N
XLogP3.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate (CID 97313167) is methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C.
What is the InChIKey of methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate?
The InChIKey is HMIUEEWZKZFZLA-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-9(2)8-11-12(16(11,3)4)13(18)17-14-10(6-7-21-14)15(19)20-5/h6-8,11-12H,1-5H3,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate?
methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate has a molecular weight of 307.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 97313167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).