ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate

C24H30FN3O3S — CID 18833761

IUPACethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccccc2F)c2c(NC(C)=O)sc3c2CCCC3)CC1
InChIInChI=1S/C24H30FN3O3S/c1-3-31-24(30)28-14-12-27(13-15-28)22(17-8-4-6-10-19(17)25)21-18-9-5-7-11-20(18)32-23(21)26-16(2)29/h4,6,8,10,22H,3,5,7,9,11-15H2,1-2H3,(H,26,29)
InChIKeyDFIGNRXTMUOUOW-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.59
Rot. Bonds5

About ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 18833761) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID18833761
Molecular FormulaC24H30FN3O3S
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC Nameethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccccc2F)c2c(NC(C)=O)sc3c2CCCC3)CC1
InChIInChI=1S/C24H30FN3O3S/c1-3-31-24(30)28-14-12-27(13-15-28)22(17-8-4-6-10-19(17)25)21-18-9-5-7-11-20(18)32-23(21)26-16(2)29/h4,6,8,10,22H,3,5,7,9,11-15H2,1-2H3,(H,26,29)
InChIKeyDFIGNRXTMUOUOW-UHFFFAOYSA-N
XLogP4.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833752
N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833765
ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 18833676
N-[3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 1403944
N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833731
N-[3-[(3-fluorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833732
N-[3-[(R)-piperidin-1-yl(pyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 1187909
ethyl 4-[(S)-(2-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazine-1-carboxylate
CID 7199293
ethyl 2-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19654340
N-[3-[(R)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 1281709
N-[3-[(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 5019822
N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833740

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate (CID 18833761) is ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2ccccc2F)c2c(NC(C)=O)sc3c2CCCC3)CC1.
What is the InChIKey of ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is DFIGNRXTMUOUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-3-31-24(30)28-14-12-27(13-15-28)22(17-8-4-6-10-19(17)25)21-18-9-5-7-11-20(18)32-23(21)26-16(2)29/h4,6,8,10,22H,3,5,7,9,11-15H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 18833761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).