N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide

C21H30N2O2S — CID 11728477

IUPACN-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide
SMILESCC1(C)[C@H]2C[C@H](C/C=C\CCCC(N)=O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2
InChIInChI=1S/C21H30N2O2S/c1-21(2)16-11-14(7-5-3-4-6-8-18(22)24)19(17(21)12-16)23-20(25)15-9-10-26-13-15/h3,5,9-10,13-14,16-17,19H,4,6-8,11-12H2,1-2H3,(H2,22,24)(H,23,25)/b5-3-/t14-,16-,17-,19+/m0/s1
InChIKeyXAMKVUJSYOLUEK-KRPAXRBOSA-N
MW374.55 g/mol
LogP4.13
Rot. Bonds8

About N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide

N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide (PubChem CID 11728477) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide
PubChem CID11728477
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC NameN-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide
SMILESCC1(C)[C@H]2C[C@H](C/C=C\CCCC(N)=O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2
InChIInChI=1S/C21H30N2O2S/c1-21(2)16-11-14(7-5-3-4-6-8-18(22)24)19(17(21)12-16)23-20(25)15-9-10-26-13-15/h3,5,9-10,13-14,16-17,19H,4,6-8,11-12H2,1-2H3,(H2,22,24)(H,23,25)/b5-3-/t14-,16-,17-,19+/m0/s1
InChIKeyXAMKVUJSYOLUEK-KRPAXRBOSA-N
XLogP4.13
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide?
The IUPAC name of N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide (CID 11728477) is N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide?
The canonical SMILES for N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide is CC1(C)[C@H]2C[C@H](C/C=C\CCCC(N)=O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2.
What is the InChIKey of N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide?
The InChIKey is XAMKVUJSYOLUEK-KRPAXRBOSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-21(2)16-11-14(7-5-3-4-6-8-18(22)24)19(17(21)12-16)23-20(25)15-9-10-26-13-15/h3,5,9-10,13-14,16-17,19H,4,6-8,11-12H2,1-2H3,(H2,22,24)(H,23,25)/b5-3-/t14-,16-,17-,19+/m0/s1.
What are the key properties of N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide?
N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide has a molecular weight of 374.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide is sourced from PubChem (CID 11728477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).