5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide

C27H23ClN4O3S — CID 20824189

IUPAC5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
SMILESCOC1c2c(NC(=O)c3ccc(Cl)s3)cccc2C(=O)N1Cc1cccc(CNc2ccncc2)c1
InChIInChI=1S/C27H23ClN4O3S/c1-35-27-24-20(6-3-7-21(24)31-25(33)22-8-9-23(28)36-22)26(34)32(27)16-18-5-2-4-17(14-18)15-30-19-10-12-29-13-11-19/h2-14,27H,15-16H2,1H3,(H,29,30)(H,31,33)
InChIKeyVLDXVNPLHZHYNX-UHFFFAOYSA-N
MW519.03 g/mol
LogP5.96
Rot. Bonds8

About 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 20824189) has the molecular formula C27H23ClN4O3S and a molecular weight of 519.03 g/mol. Its IUPAC name is 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
PubChem CID20824189
Molecular FormulaC27H23ClN4O3S
Molecular Weight519.03 g/mol
Exact Mass518.12
IUPAC Name5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
SMILESCOC1c2c(NC(=O)c3ccc(Cl)s3)cccc2C(=O)N1Cc1cccc(CNc2ccncc2)c1
InChIInChI=1S/C27H23ClN4O3S/c1-35-27-24-20(6-3-7-21(24)31-25(33)22-8-9-23(28)36-22)26(34)32(27)16-18-5-2-4-17(14-18)15-30-19-10-12-29-13-11-19/h2-14,27H,15-16H2,1H3,(H,29,30)(H,31,33)
InChIKeyVLDXVNPLHZHYNX-UHFFFAOYSA-N
XLogP5.96
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.03
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide (CID 20824189) is 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide is COC1c2c(NC(=O)c3ccc(Cl)s3)cccc2C(=O)N1Cc1cccc(CNc2ccncc2)c1.
What is the InChIKey of 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is VLDXVNPLHZHYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3S/c1-35-27-24-20(6-3-7-21(24)31-25(33)22-8-9-23(28)36-22)26(34)32(27)16-18-5-2-4-17(14-18)15-30-19-10-12-29-13-11-19/h2-14,27H,15-16H2,1H3,(H,29,30)(H,31,33).
What are the key properties of 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 519.03 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 20824189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).