N-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine

C17H13ClN2S — CID 170644169

IUPACN-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine
SMILESCC#Cc1csc2c(NCc3ccccc3)cc(Cl)nc12
InChIInChI=1S/C17H13ClN2S/c1-2-6-13-11-21-17-14(9-15(18)20-16(13)17)19-10-12-7-4-3-5-8-12/h3-5,7-9,11H,10H2,1H3,(H,19,20)
InChIKeyQPXZAZRUBQAVCX-UHFFFAOYSA-N
MW312.83 g/mol
LogP4.93
Rot. Bonds3

About N-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine

N-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine (PubChem CID 170644169) has the molecular formula C17H13ClN2S and a molecular weight of 312.83 g/mol. Its IUPAC name is N-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound NameN-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine
PubChem CID170644169
Molecular FormulaC17H13ClN2S
Molecular Weight312.83 g/mol
Exact Mass312.05
IUPAC NameN-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine
SMILESCC#Cc1csc2c(NCc3ccccc3)cc(Cl)nc12
InChIInChI=1S/C17H13ClN2S/c1-2-6-13-11-21-17-14(9-15(18)20-16(13)17)19-10-12-7-4-3-5-8-12/h3-5,7-9,11H,10H2,1H3,(H,19,20)
InChIKeyQPXZAZRUBQAVCX-UHFFFAOYSA-N
XLogP4.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine?
The IUPAC name of N-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine (CID 170644169) is N-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for N-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine?
The canonical SMILES for N-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine is CC#Cc1csc2c(NCc3ccccc3)cc(Cl)nc12.
What is the InChIKey of N-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine?
The InChIKey is QPXZAZRUBQAVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2S/c1-2-6-13-11-21-17-14(9-15(18)20-16(13)17)19-10-12-7-4-3-5-8-12/h3-5,7-9,11H,10H2,1H3,(H,19,20).
What are the key properties of N-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine?
N-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine has a molecular weight of 312.83 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-3-prop-1-ynylthieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).