3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide

C22H26ClN3O2S — CID 51628727

IUPAC3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NC[C@@H](c3ccc(C)o3)N3CCN(C)CC3)sc2c1
InChIInChI=1S/C22H26ClN3O2S/c1-14-4-6-16-19(12-14)29-21(20(16)23)22(27)24-13-17(18-7-5-15(2)28-18)26-10-8-25(3)9-11-26/h4-7,12,17H,8-11,13H2,1-3H3,(H,24,27)/t17-/m0/s1
InChIKeyLIUSRZQUXRWSHW-KRWDZBQOSA-N
MW431.99 g/mol
LogP4.48
Rot. Bonds5

About 3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 51628727) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID51628727
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NC[C@@H](c3ccc(C)o3)N3CCN(C)CC3)sc2c1
InChIInChI=1S/C22H26ClN3O2S/c1-14-4-6-16-19(12-14)29-21(20(16)23)22(27)24-13-17(18-7-5-15(2)28-18)26-10-8-25(3)9-11-26/h4-7,12,17H,8-11,13H2,1-3H3,(H,24,27)/t17-/m0/s1
InChIKeyLIUSRZQUXRWSHW-KRWDZBQOSA-N
XLogP4.48
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide
CID 34954611
N-[(2R)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 51628820
3,6-dimethyl-N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 26835117
4-fluoro-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 35674097
3-chloro-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 43843611
3,5-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 146052708
N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 146052722
N-[2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 22509666
6-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 45132876
3-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 35573678
6-methyl-N-[2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 22509651
2-(4-chloro-3-methylphenoxy)-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 51628719

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 51628727) is 3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NC[C@@H](c3ccc(C)o3)N3CCN(C)CC3)sc2c1.
What is the InChIKey of 3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LIUSRZQUXRWSHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-14-4-6-16-19(12-14)29-21(20(16)23)22(27)24-13-17(18-7-5-15(2)28-18)26-10-8-25(3)9-11-26/h4-7,12,17H,8-11,13H2,1-3H3,(H,24,27)/t17-/m0/s1.
What are the key properties of 3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 431.99 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51628727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).