(2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate

C12H16BrNO2S — CID 175220437

IUPAC(2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1cc(C2CC2)sc1Br
InChIInChI=1S/C12H16BrNO2S/c1-12(2,3)14-11(15)16-8-6-9(7-4-5-7)17-10(8)13/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyCDXOQFFOVLVXCX-UHFFFAOYSA-N
MW318.24 g/mol
LogP4.27
Rot. Bonds2

About (2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate

(2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate (PubChem CID 175220437) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is (2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate
PubChem CID175220437
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name(2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1cc(C2CC2)sc1Br
InChIInChI=1S/C12H16BrNO2S/c1-12(2,3)14-11(15)16-8-6-9(7-4-5-7)17-10(8)13/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyCDXOQFFOVLVXCX-UHFFFAOYSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate?
The IUPAC name of (2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate (CID 175220437) is (2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate.
What is the SMILES notation for (2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate?
The canonical SMILES for (2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1cc(C2CC2)sc1Br.
What is the InChIKey of (2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate?
The InChIKey is CDXOQFFOVLVXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-12(2,3)14-11(15)16-8-6-9(7-4-5-7)17-10(8)13/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of (2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate?
(2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate has a molecular weight of 318.24 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-cyclopropylthiophen-3-yl) N-tert-butylcarbamate is sourced from PubChem (CID 175220437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).