[(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C31H32ClN3O4S2 — CID 59666108

IUPAC[(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)[C@@H]2CN(S(=O)(=O)c3sc4ccc(Cl)cc4c3C)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C31H32ClN3O4S2/c1-21-24-18-23(32)12-13-29(24)40-31(21)41(37,38)35-19-25(22-8-4-3-5-9-22)26(20-35)30(36)34-16-14-33(15-17-34)27-10-6-7-11-28(27)39-2/h3-13,18,25-26H,14-17,19-20H2,1-2H3/t25-,26+/m0/s1
InChIKeyLXQQFWNFLCRSTG-IZZNHLLZSA-N
MW610.20 g/mol
LogP5.62
Rot. Bonds6

About [(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 59666108) has the molecular formula C31H32ClN3O4S2 and a molecular weight of 610.20 g/mol. Its IUPAC name is [(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID59666108
Molecular FormulaC31H32ClN3O4S2
Molecular Weight610.20 g/mol
Exact Mass609.15
IUPAC Name[(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)[C@@H]2CN(S(=O)(=O)c3sc4ccc(Cl)cc4c3C)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C31H32ClN3O4S2/c1-21-24-18-23(32)12-13-29(24)40-31(21)41(37,38)35-19-25(22-8-4-3-5-9-22)26(20-35)30(36)34-16-14-33(15-17-34)27-10-6-7-11-28(27)39-2/h3-13,18,25-26H,14-17,19-20H2,1-2H3/t25-,26+/m0/s1
InChIKeyLXQQFWNFLCRSTG-IZZNHLLZSA-N
XLogP5.62
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.20
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 59666108) is [(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)[C@@H]2CN(S(=O)(=O)c3sc4ccc(Cl)cc4c3C)C[C@H]2c2ccccc2)CC1.
What is the InChIKey of [(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is LXQQFWNFLCRSTG-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H32ClN3O4S2/c1-21-24-18-23(32)12-13-29(24)40-31(21)41(37,38)35-19-25(22-8-4-3-5-9-22)26(20-35)30(36)34-16-14-33(15-17-34)27-10-6-7-11-28(27)39-2/h3-13,18,25-26H,14-17,19-20H2,1-2H3/t25-,26+/m0/s1.
What are the key properties of [(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 610.20 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59666108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).