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

C26H33N3O4S — CID 22197373

IUPACpropan-2-yl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)c1ccc(N2CCN(CC(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)CC2)cc1
InChIInChI=1S/C26H33N3O4S/c1-17(2)33-26(32)24-21-6-4-5-7-22(21)34-25(24)27-23(31)16-28-12-14-29(15-13-28)20-10-8-19(9-11-20)18(3)30/h8-11,17H,4-7,12-16H2,1-3H3,(H,27,31)
InChIKeyMJWHCRJASINSCG-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.16
Rot. Bonds7

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

propan-2-yl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 22197373) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID22197373
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Namepropan-2-yl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)c1ccc(N2CCN(CC(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)CC2)cc1
InChIInChI=1S/C26H33N3O4S/c1-17(2)33-26(32)24-21-6-4-5-7-22(21)34-25(24)27-23(31)16-28-12-14-29(15-13-28)20-10-8-19(9-11-20)18(3)30/h8-11,17H,4-7,12-16H2,1-3H3,(H,27,31)
InChIKeyMJWHCRJASINSCG-UHFFFAOYSA-N
XLogP4.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22197370
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
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-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22195020
methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4824708
3-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 55354571
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200612
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
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 22198448

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 22197373) is propan-2-yl 2-[[2-[4-(4-acetylphenyl)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-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)c1ccc(N2CCN(CC(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)CC2)cc1.
What is the InChIKey of propan-2-yl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MJWHCRJASINSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-17(2)33-26(32)24-21-6-4-5-7-22(21)34-25(24)27-23(31)16-28-12-14-29(15-13-28)20-10-8-19(9-11-20)18(3)30/h8-11,17H,4-7,12-16H2,1-3H3,(H,27,31).
What are the key properties of propan-2-yl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 483.63 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 22197373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).