(1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C12H12BrN3O4S — CID 71147098

IUPAC(1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESNC(=O)c1sc(Br)cc1NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)O
InChIInChI=1S/C12H12BrN3O4S/c13-7-2-6(9(21-7)10(14)17)15-11(18)8-5-1-4(5)3-16(8)12(19)20/h2,4-5,8H,1,3H2,(H2,14,17)(H,15,18)(H,19,20)/t4-,5-,8-/m0/s1
InChIKeyAOJACWPDPLAMOV-YQJDLUKNSA-N
MW374.22 g/mol
LogP1.55
Rot. Bonds3

About (1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 71147098) has the molecular formula C12H12BrN3O4S and a molecular weight of 374.22 g/mol. Its IUPAC name is (1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID71147098
Molecular FormulaC12H12BrN3O4S
Molecular Weight374.22 g/mol
Exact Mass372.97
IUPAC Name(1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESNC(=O)c1sc(Br)cc1NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)O
InChIInChI=1S/C12H12BrN3O4S/c13-7-2-6(9(21-7)10(14)17)15-11(18)8-5-1-4(5)3-16(8)12(19)20/h2,4-5,8H,1,3H2,(H2,14,17)(H,15,18)(H,19,20)/t4-,5-,8-/m0/s1
InChIKeyAOJACWPDPLAMOV-YQJDLUKNSA-N
XLogP1.55
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 71147098) is (1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is NC(=O)c1sc(Br)cc1NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)O.
What is the InChIKey of (1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is AOJACWPDPLAMOV-YQJDLUKNSA-N. The full InChI is InChI=1S/C12H12BrN3O4S/c13-7-2-6(9(21-7)10(14)17)15-11(18)8-5-1-4(5)3-16(8)12(19)20/h2,4-5,8H,1,3H2,(H2,14,17)(H,15,18)(H,19,20)/t4-,5-,8-/m0/s1.
What are the key properties of (1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 374.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 71147098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).