N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C31H41ClN4O3S — CID 44534520

IUPACN-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]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(OCCCN(C)C)c(Cl)c2)C1
InChIInChI=1S/C31H41ClN4O3S/c1-21(2)16-26(34-31(38)29-18-23-8-5-6-9-28(23)40-29)30(37)33-24-12-14-36(20-24)19-22-10-11-27(25(32)17-22)39-15-7-13-35(3)4/h5-6,8-11,17-18,21,24,26H,7,12-16,19-20H2,1-4H3,(H,33,37)(H,34,38)/t24-,26-/m0/s1
InChIKeyPDBJQLQISVCQIY-AHWVRZQESA-N
MW585.21 g/mol
LogP5.42
Rot. Bonds13

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

N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 44534520) has the molecular formula C31H41ClN4O3S and a molecular weight of 585.21 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]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-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID44534520
Molecular FormulaC31H41ClN4O3S
Molecular Weight585.21 g/mol
Exact Mass584.26
IUPAC NameN-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]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(OCCCN(C)C)c(Cl)c2)C1
InChIInChI=1S/C31H41ClN4O3S/c1-21(2)16-26(34-31(38)29-18-23-8-5-6-9-28(23)40-29)30(37)33-24-12-14-36(20-24)19-22-10-11-27(25(32)17-22)39-15-7-13-35(3)4/h5-6,8-11,17-18,21,24,26H,7,12-16,19-20H2,1-4H3,(H,33,37)(H,34,38)/t24-,26-/m0/s1
InChIKeyPDBJQLQISVCQIY-AHWVRZQESA-N
XLogP5.42
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.21
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]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-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 44534520) is N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]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-[3-(dimethylamino)propoxy]phenyl]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-[3-(dimethylamino)propoxy]phenyl]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(OCCCN(C)C)c(Cl)c2)C1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is PDBJQLQISVCQIY-AHWVRZQESA-N. The full InChI is InChI=1S/C31H41ClN4O3S/c1-21(2)16-26(34-31(38)29-18-23-8-5-6-9-28(23)40-29)30(37)33-24-12-14-36(20-24)19-22-10-11-27(25(32)17-22)39-15-7-13-35(3)4/h5-6,8-11,17-18,21,24,26H,7,12-16,19-20H2,1-4H3,(H,33,37)(H,34,38)/t24-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 585.21 g/mol, XLogP of 5.42, 13 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-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44534520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).