N-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C31H40BrN5O5S2 — CID 90780212

IUPACN-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCN1CCN(S(=O)(=O)c2ccc(O[C@H]3CCNC3)c(Br)c2)CC1
InChIInChI=1S/C31H40BrN5O5S2/c1-21(2)17-26(35-31(39)29-18-22-5-3-4-6-28(22)43-29)30(38)34-11-12-36-13-15-37(16-14-36)44(40,41)24-7-8-27(25(32)19-24)42-23-9-10-33-20-23/h3-8,18-19,21,23,26,33H,9-17,20H2,1-2H3,(H,34,38)(H,35,39)/t23-,26-/m0/s1
InChIKeyBQGLTABAICSODX-OZXSUGGESA-N
MW706.73 g/mol
LogP3.67
Rot. Bonds12

About N-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 90780212) has the molecular formula C31H40BrN5O5S2 and a molecular weight of 706.73 g/mol. Its IUPAC name is N-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID90780212
Molecular FormulaC31H40BrN5O5S2
Molecular Weight706.73 g/mol
Exact Mass705.17
IUPAC NameN-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCN1CCN(S(=O)(=O)c2ccc(O[C@H]3CCNC3)c(Br)c2)CC1
InChIInChI=1S/C31H40BrN5O5S2/c1-21(2)17-26(35-31(39)29-18-22-5-3-4-6-28(22)43-29)30(38)34-11-12-36-13-15-37(16-14-36)44(40,41)24-7-8-27(25(32)19-24)42-23-9-10-33-20-23/h3-8,18-19,21,23,26,33H,9-17,20H2,1-2H3,(H,34,38)(H,35,39)/t23-,26-/m0/s1
InChIKeyBQGLTABAICSODX-OZXSUGGESA-N
XLogP3.67
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.73
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 90780212) is N-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCN1CCN(S(=O)(=O)c2ccc(O[C@H]3CCNC3)c(Br)c2)CC1.
What is the InChIKey of N-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is BQGLTABAICSODX-OZXSUGGESA-N. The full InChI is InChI=1S/C31H40BrN5O5S2/c1-21(2)17-26(35-31(39)29-18-22-5-3-4-6-28(22)43-29)30(38)34-11-12-36-13-15-37(16-14-36)44(40,41)24-7-8-27(25(32)19-24)42-23-9-10-33-20-23/h3-8,18-19,21,23,26,33H,9-17,20H2,1-2H3,(H,34,38)(H,35,39)/t23-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 706.73 g/mol, XLogP of 3.67, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[4-[3-bromo-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90780212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).