(4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C24H22ClN3O2S — CID 6622828

IUPAC(4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc4c(Cl)nc5ccc(C)cc5c4s3)CC2)c1
InChIInChI=1S/C24H22ClN3O2S/c1-15-6-7-20-18(12-15)22-19(23(25)26-20)14-21(31-22)24(29)28-10-8-27(9-11-28)16-4-3-5-17(13-16)30-2/h3-7,12-14H,8-11H2,1-2H3
InChIKeyXEGOYPOTNDLEDX-UHFFFAOYSA-N
MW451.98 g/mol
LogP5.38
Rot. Bonds3

About (4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

(4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 6622828) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is (4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID6622828
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC Name(4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc4c(Cl)nc5ccc(C)cc5c4s3)CC2)c1
InChIInChI=1S/C24H22ClN3O2S/c1-15-6-7-20-18(12-15)22-19(23(25)26-20)14-21(31-22)24(29)28-10-8-27(9-11-28)16-4-3-5-17(13-16)30-2/h3-7,12-14H,8-11H2,1-2H3
InChIKeyXEGOYPOTNDLEDX-UHFFFAOYSA-N
XLogP5.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 6622828) is (4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)c3cc4c(Cl)nc5ccc(C)cc5c4s3)CC2)c1.
What is the InChIKey of (4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is XEGOYPOTNDLEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-15-6-7-20-18(12-15)22-19(23(25)26-20)14-21(31-22)24(29)28-10-8-27(9-11-28)16-4-3-5-17(13-16)30-2/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of (4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
(4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 451.98 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 6622828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).