propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H31Cl2N3O3S — CID 22195565

IUPACpropan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)CN2CCN(Cc3c(Cl)cccc3Cl)CC2)sc2c1CCCC2
InChIInChI=1S/C25H31Cl2N3O3S/c1-16(2)33-25(32)23-17-6-3-4-9-21(17)34-24(23)28-22(31)15-30-12-10-29(11-13-30)14-18-19(26)7-5-8-20(18)27/h5,7-8,16H,3-4,6,9-15H2,1-2H3,(H,28,31)
InChIKeyWWKKKYRPQUPQOM-UHFFFAOYSA-N
MW524.51 g/mol
LogP5.26
Rot. Bonds7

About propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 22195565) has the molecular formula C25H31Cl2N3O3S and a molecular weight of 524.51 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID22195565
Molecular FormulaC25H31Cl2N3O3S
Molecular Weight524.51 g/mol
Exact Mass523.15
IUPAC Namepropan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)CN2CCN(Cc3c(Cl)cccc3Cl)CC2)sc2c1CCCC2
InChIInChI=1S/C25H31Cl2N3O3S/c1-16(2)33-25(32)23-17-6-3-4-9-21(17)34-24(23)28-22(31)15-30-12-10-29(11-13-30)14-18-19(26)7-5-8-20(18)27/h5,7-8,16H,3-4,6,9-15H2,1-2H3,(H,28,31)
InChIKeyWWKKKYRPQUPQOM-UHFFFAOYSA-N
XLogP5.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22195020
propan-2-yl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22200148
propan-2-yl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22197373
propan-2-yl 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219242
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4818667
propan-2-yl 2-[[5-(piperidin-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19415924
ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22194466
propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 86983189
propan-2-yl 2-[[6-oxo-6-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]hexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4160751

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 22195565) is propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)CN2CCN(Cc3c(Cl)cccc3Cl)CC2)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WWKKKYRPQUPQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O3S/c1-16(2)33-25(32)23-17-6-3-4-9-21(17)34-24(23)28-22(31)15-30-12-10-29(11-13-30)14-18-19(26)7-5-8-20(18)27/h5,7-8,16H,3-4,6,9-15H2,1-2H3,(H,28,31).
What are the key properties of propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 524.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 22195565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).