tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate

C14H15BrN2O2S — CID 18451450

IUPACtert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnc(N)c2c(Br)csc12
InChIInChI=1S/C14H15BrN2O2S/c1-14(2,3)19-10(18)5-4-8-6-17-13(16)11-9(15)7-20-12(8)11/h4-7H,1-3H3,(H2,16,17)/b5-4+
InChIKeyNKFGZUIGRIIQIL-SNAWJCMRSA-N
MW355.26 g/mol
LogP4.00
Rot. Bonds2

About tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate

tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate (PubChem CID 18451450) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate
PubChem CID18451450
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Nametert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnc(N)c2c(Br)csc12
InChIInChI=1S/C14H15BrN2O2S/c1-14(2,3)19-10(18)5-4-8-6-17-13(16)11-9(15)7-20-12(8)11/h4-7H,1-3H3,(H2,16,17)/b5-4+
InChIKeyNKFGZUIGRIIQIL-SNAWJCMRSA-N
XLogP4.00
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate (CID 18451450) is tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cnc(N)c2c(Br)csc12.
What is the InChIKey of tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate?
The InChIKey is NKFGZUIGRIIQIL-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-14(2,3)19-10(18)5-4-8-6-17-13(16)11-9(15)7-20-12(8)11/h4-7H,1-3H3,(H2,16,17)/b5-4+.
What are the key properties of tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate?
tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate has a molecular weight of 355.26 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate is sourced from PubChem (CID 18451450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).