3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C16H19ClN4O2S — CID 9204862

IUPAC3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C16H19ClN4O2S/c1-20-6-8-21(9-7-20)19-13(22)10-18-16(23)15-14(17)11-4-2-3-5-12(11)24-15/h2-5H,6-10H2,1H3,(H,18,23)(H,19,22)
InChIKeyIOEFYRQCRSOVFN-UHFFFAOYSA-N
MW366.87 g/mol
LogP1.56
Rot. Bonds4

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

3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 9204862) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID9204862
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C16H19ClN4O2S/c1-20-6-8-21(9-7-20)19-13(22)10-18-16(23)15-14(17)11-4-2-3-5-12(11)24-15/h2-5H,6-10H2,1H3,(H,18,23)(H,19,22)
InChIKeyIOEFYRQCRSOVFN-UHFFFAOYSA-N
XLogP1.56
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 112772309
N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 112812517
3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9303925
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid
CID 120526632
2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120534686
3-chloro-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 3937071
(3,3-dimethyl-2-oxobutyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170526
cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678938

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 9204862) is 3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is CN1CCN(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IOEFYRQCRSOVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c1-20-6-8-21(9-7-20)19-13(22)10-18-16(23)15-14(17)11-4-2-3-5-12(11)24-15/h2-5H,6-10H2,1H3,(H,18,23)(H,19,22).
What are the key properties of 3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 366.87 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9204862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).