N-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine

C21H21ClN2S — CID 170644719

IUPACN-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine
SMILESCc1c(C2CC=CCC2)sc2c(NCc3ccccc3)cc(Cl)nc12
InChIInChI=1S/C21H21ClN2S/c1-14-19-21(25-20(14)16-10-6-3-7-11-16)17(12-18(22)24-19)23-13-15-8-4-2-5-9-15/h2-6,8-9,12,16H,7,10-11,13H2,1H3,(H,23,24)
InChIKeyRGYPEYJYGWQJSQ-UHFFFAOYSA-N
MW368.93 g/mol
LogP6.69
Rot. Bonds4

About N-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine

N-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine (PubChem CID 170644719) has the molecular formula C21H21ClN2S and a molecular weight of 368.93 g/mol. Its IUPAC name is N-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound NameN-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine
PubChem CID170644719
Molecular FormulaC21H21ClN2S
Molecular Weight368.93 g/mol
Exact Mass368.11
IUPAC NameN-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine
SMILESCc1c(C2CC=CCC2)sc2c(NCc3ccccc3)cc(Cl)nc12
InChIInChI=1S/C21H21ClN2S/c1-14-19-21(25-20(14)16-10-6-3-7-11-16)17(12-18(22)24-19)23-13-15-8-4-2-5-9-15/h2-6,8-9,12,16H,7,10-11,13H2,1H3,(H,23,24)
InChIKeyRGYPEYJYGWQJSQ-UHFFFAOYSA-N
XLogP6.69
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.93
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine?
The IUPAC name of N-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine (CID 170644719) is N-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for N-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine?
The canonical SMILES for N-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine is Cc1c(C2CC=CCC2)sc2c(NCc3ccccc3)cc(Cl)nc12.
What is the InChIKey of N-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine?
The InChIKey is RGYPEYJYGWQJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2S/c1-14-19-21(25-20(14)16-10-6-3-7-11-16)17(12-18(22)24-19)23-13-15-8-4-2-5-9-15/h2-6,8-9,12,16H,7,10-11,13H2,1H3,(H,23,24).
What are the key properties of N-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine?
N-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine has a molecular weight of 368.93 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).