N-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C31H39ClN4O3S — CID 10144959

IUPACN-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OC3CCN(C)C3)c(Cl)c2)C1
InChIInChI=1S/C31H39ClN4O3S/c1-20(2)14-26(34-31(38)29-16-22-6-4-5-7-28(22)40-29)30(37)33-23-10-13-36(18-23)17-21-8-9-27(25(32)15-21)39-24-11-12-35(3)19-24/h4-9,15-16,20,23-24,26H,10-14,17-19H2,1-3H3,(H,33,37)(H,34,38)/t23-,24?,26-/m0/s1
InChIKeyOGXOEHAMALUPAX-QBGWGINNSA-N
MW583.20 g/mol
LogP5.17
Rot. Bonds10

About N-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10144959) has the molecular formula C31H39ClN4O3S and a molecular weight of 583.20 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID10144959
Molecular FormulaC31H39ClN4O3S
Molecular Weight583.20 g/mol
Exact Mass582.24
IUPAC NameN-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OC3CCN(C)C3)c(Cl)c2)C1
InChIInChI=1S/C31H39ClN4O3S/c1-20(2)14-26(34-31(38)29-16-22-6-4-5-7-28(22)40-29)30(37)33-23-10-13-36(18-23)17-21-8-9-27(25(32)15-21)39-24-11-12-35(3)19-24/h4-9,15-16,20,23-24,26H,10-14,17-19H2,1-3H3,(H,33,37)(H,34,38)/t23-,24?,26-/m0/s1
InChIKeyOGXOEHAMALUPAX-QBGWGINNSA-N
XLogP5.17
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.20
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 10144959) is N-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OC3CCN(C)C3)c(Cl)c2)C1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is OGXOEHAMALUPAX-QBGWGINNSA-N. The full InChI is InChI=1S/C31H39ClN4O3S/c1-20(2)14-26(34-31(38)29-16-22-6-4-5-7-28(22)40-29)30(37)33-23-10-13-36(18-23)17-21-8-9-27(25(32)15-21)39-24-11-12-35(3)19-24/h4-9,15-16,20,23-24,26H,10-14,17-19H2,1-3H3,(H,33,37)(H,34,38)/t23-,24?,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 583.20 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10144959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).