3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C22H22ClN3O3S — CID 2401522

IUPAC3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1N1CCN(C(=O)CNC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C22H22ClN3O3S/c1-29-17-8-4-3-7-16(17)25-10-12-26(13-11-25)19(27)14-24-22(28)21-20(23)15-6-2-5-9-18(15)30-21/h2-9H,10-14H2,1H3,(H,24,28)
InChIKeyDYIJRCKTIBPOLY-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.64
Rot. Bonds5

About 3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 2401522) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID2401522
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1N1CCN(C(=O)CNC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C22H22ClN3O3S/c1-29-17-8-4-3-7-16(17)25-10-12-26(13-11-25)19(27)14-24-22(28)21-20(23)15-6-2-5-9-18(15)30-21/h2-9H,10-14H2,1H3,(H,24,28)
InChIKeyDYIJRCKTIBPOLY-UHFFFAOYSA-N
XLogP3.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 2401522) is 3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is COc1ccccc1N1CCN(C(=O)CNC(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DYIJRCKTIBPOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-29-17-8-4-3-7-16(17)25-10-12-26(13-11-25)19(27)14-24-22(28)21-20(23)15-6-2-5-9-18(15)30-21/h2-9H,10-14H2,1H3,(H,24,28).
What are the key properties of 3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2401522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).