5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide

C25H23ClN4O3S — CID 20824139

IUPAC5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)N(Cc1cccc(CNN3CCCC3)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C25H23ClN4O3S/c26-21-10-9-20(34-21)23(31)28-19-8-4-7-18-22(19)25(33)30(24(18)32)15-17-6-3-5-16(13-17)14-27-29-11-1-2-12-29/h3-10,13,27H,1-2,11-12,14-15H2,(H,28,31)
InChIKeyGNGVZCDPNRDUKG-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.55
Rot. Bonds7

About 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 20824139) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
PubChem CID20824139
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC Name5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)N(Cc1cccc(CNN3CCCC3)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C25H23ClN4O3S/c26-21-10-9-20(34-21)23(31)28-19-8-4-7-18-22(19)25(33)30(24(18)32)15-17-6-3-5-16(13-17)14-27-29-11-1-2-12-29/h3-10,13,27H,1-2,11-12,14-15H2,(H,28,31)
InChIKeyGNGVZCDPNRDUKG-UHFFFAOYSA-N
XLogP4.55
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride
CID 158307621
5-chloro-N-[2-[(4-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 143585294
5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 20824129
N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide
CID 20824178
5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 22337106
5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 22337016
5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 159655244
5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 20824137
5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 22337087
5-chloro-N-[1,3-dioxo-2-(2-piperidin-4-ylethyl)isoindol-4-yl]thiophene-2-carboxamide;5-chloro-N-[2-[2-(1-ethylpiperidin-4-yl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;iodoethane
CID 160645492
tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid
CID 68996149
5-chloro-N-[1-hydroxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide
CID 20824141

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide (CID 20824139) is 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c1C(=O)N(Cc1cccc(CNN3CCCC3)c1)C2=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is GNGVZCDPNRDUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c26-21-10-9-20(34-21)23(31)28-19-8-4-7-18-22(19)25(33)30(24(18)32)15-17-6-3-5-16(13-17)14-27-29-11-1-2-12-29/h3-10,13,27H,1-2,11-12,14-15H2,(H,28,31).
What are the key properties of 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 495.00 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 20824139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).