(2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C16H15BrN2OS — CID 103754003

IUPAC(2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESO=C(c1ccnc(Br)c1)N1CCc2sccc2C1C1CC1
InChIInChI=1S/C16H15BrN2OS/c17-14-9-11(3-6-18-14)16(20)19-7-4-13-12(5-8-21-13)15(19)10-1-2-10/h3,5-6,8-10,15H,1-2,4,7H2
InChIKeyXIZWPCLKKTWOFJ-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.06
Rot. Bonds2

About (2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

(2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 103754003) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID103754003
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name(2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESO=C(c1ccnc(Br)c1)N1CCc2sccc2C1C1CC1
InChIInChI=1S/C16H15BrN2OS/c17-14-9-11(3-6-18-14)16(20)19-7-4-13-12(5-8-21-13)15(19)10-1-2-10/h3,5-6,8-10,15H,1-2,4,7H2
InChIKeyXIZWPCLKKTWOFJ-UHFFFAOYSA-N
XLogP4.06
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The IUPAC name of (2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 103754003) is (2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.
What is the SMILES notation for (2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The canonical SMILES for (2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is O=C(c1ccnc(Br)c1)N1CCc2sccc2C1C1CC1.
What is the InChIKey of (2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is XIZWPCLKKTWOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c17-14-9-11(3-6-18-14)16(20)19-7-4-13-12(5-8-21-13)15(19)10-1-2-10/h3,5-6,8-10,15H,1-2,4,7H2.
What are the key properties of (2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
(2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 363.28 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 103754003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).