N-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide

C15H17N3O3S — CID 162807351

IUPACN-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H]1CCN2C(=O)[C@H]3CCCN3C(=O)[C@H]12)c1cccs1
InChIInChI=1S/C15H17N3O3S/c19-13(11-4-2-8-22-11)16-9-5-7-18-12(9)15(21)17-6-1-3-10(17)14(18)20/h2,4,8-10,12H,1,3,5-7H2,(H,16,19)/t9-,10-,12+/m1/s1
InChIKeyMWRRQYZTXOOKNT-FOGDFJRCSA-N
MW319.39 g/mol
LogP0.45
Rot. Bonds2

About N-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide

N-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide (PubChem CID 162807351) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide
PubChem CID162807351
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H]1CCN2C(=O)[C@H]3CCCN3C(=O)[C@H]12)c1cccs1
InChIInChI=1S/C15H17N3O3S/c19-13(11-4-2-8-22-11)16-9-5-7-18-12(9)15(21)17-6-1-3-10(17)14(18)20/h2,4,8-10,12H,1,3,5-7H2,(H,16,19)/t9-,10-,12+/m1/s1
InChIKeyMWRRQYZTXOOKNT-FOGDFJRCSA-N
XLogP0.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl)thiophene-2-carboxamide
CID 3745374
N-(11-hydroxy-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl)thiophene-2-carboxamide
CID 3747910
N-[(3S,4S,9S,11R)-11-methoxy-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide
CID 11866078
N-[(3S,4S,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide
CID 138990868
N-(2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl)furan-2-carboxamide
CID 3864679
N-[(6aS,7S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941497
N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941858
N-(2-chlorocyclohexyl)thiophene-2-carboxamide
CID 114301056
N-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 75394866
N-[2-(4-chlorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 73148116
N-(2,3-dimethylcyclohexyl)thiophene-2-carboxamide
CID 4072672
N-[2-(trifluoromethyl)cyclohexyl]thiophene-2-carboxamide
CID 60722498

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide (CID 162807351) is N-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide is O=C(N[C@@H]1CCN2C(=O)[C@H]3CCCN3C(=O)[C@H]12)c1cccs1.
What is the InChIKey of N-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide?
The InChIKey is MWRRQYZTXOOKNT-FOGDFJRCSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-13(11-4-2-8-22-11)16-9-5-7-18-12(9)15(21)17-6-1-3-10(17)14(18)20/h2,4,8-10,12H,1,3,5-7H2,(H,16,19)/t9-,10-,12+/m1/s1.
What are the key properties of N-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide?
N-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 162807351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).