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

C26H35N3O4S — CID 22195020

IUPACpropan-2-yl 2-[[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1cccc(CN2CCN(CC(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)CC2)c1
InChIInChI=1S/C26H35N3O4S/c1-18(2)33-26(31)24-21-9-4-5-10-22(21)34-25(24)27-23(30)17-29-13-11-28(12-14-29)16-19-7-6-8-20(15-19)32-3/h6-8,15,18H,4-5,9-14,16-17H2,1-3H3,(H,27,30)
InChIKeyGHXXJVMQQRRYHA-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.96
Rot. Bonds8

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

propan-2-yl 2-[[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 22195020) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID22195020
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Namepropan-2-yl 2-[[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1cccc(CN2CCN(CC(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)CC2)c1
InChIInChI=1S/C26H35N3O4S/c1-18(2)33-26(31)24-21-9-4-5-10-22(21)34-25(24)27-23(30)17-29-13-11-28(12-14-29)16-19-7-6-8-20(15-19)32-3/h6-8,15,18H,4-5,9-14,16-17H2,1-3H3,(H,27,30)
InChIKeyGHXXJVMQQRRYHA-UHFFFAOYSA-N
XLogP3.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4824708
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
methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199726
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
propan-2-yl 2-[[5-(piperidin-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19415924
2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 17281533
methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55686318
ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 22199763
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[4-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 22195020) is propan-2-yl 2-[[2-[4-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1cccc(CN2CCN(CC(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)CC2)c1.
What is the InChIKey of propan-2-yl 2-[[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GHXXJVMQQRRYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-18(2)33-26(31)24-21-9-4-5-10-22(21)34-25(24)27-23(30)17-29-13-11-28(12-14-29)16-19-7-6-8-20(15-19)32-3/h6-8,15,18H,4-5,9-14,16-17H2,1-3H3,(H,27,30).
What are the key properties of propan-2-yl 2-[[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 485.65 g/mol, XLogP of 3.96, 8 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-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 22195020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).