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

C26H21ClN4O3S — CID 20824186

IUPAC5-chloro-N-[3-hydroxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(O)N(Cc1cccc(CNc3ccncc3)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C26H21ClN4O3S/c27-22-8-7-21(35-22)24(32)30-20-6-2-5-19-23(20)26(34)31(25(19)33)15-17-4-1-3-16(13-17)14-29-18-9-11-28-12-10-18/h1-13,26,34H,14-15H2,(H,28,29)(H,30,32)
InChIKeyQYDPSEQRUKDURB-UHFFFAOYSA-N
MW505.00 g/mol
LogP5.31
Rot. Bonds7

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

5-chloro-N-[3-hydroxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 20824186) has the molecular formula C26H21ClN4O3S and a molecular weight of 505.00 g/mol. Its IUPAC name is 5-chloro-N-[3-hydroxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-hydroxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
PubChem CID20824186
Molecular FormulaC26H21ClN4O3S
Molecular Weight505.00 g/mol
Exact Mass504.10
IUPAC Name5-chloro-N-[3-hydroxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(O)N(Cc1cccc(CNc3ccncc3)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C26H21ClN4O3S/c27-22-8-7-21(35-22)24(32)30-20-6-2-5-19-23(20)26(34)31(25(19)33)15-17-4-1-3-16(13-17)14-29-18-9-11-28-12-10-18/h1-13,26,34H,14-15H2,(H,28,29)(H,30,32)
InChIKeyQYDPSEQRUKDURB-UHFFFAOYSA-N
XLogP5.31
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-hydroxy-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-hydroxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide (CID 20824186) is 5-chloro-N-[3-hydroxy-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-hydroxy-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-hydroxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c1C(O)N(Cc1cccc(CNc3ccncc3)c1)C2=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[3-hydroxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is QYDPSEQRUKDURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3S/c27-22-8-7-21(35-22)24(32)30-20-6-2-5-19-23(20)26(34)31(25(19)33)15-17-4-1-3-16(13-17)14-29-18-9-11-28-12-10-18/h1-13,26,34H,14-15H2,(H,28,29)(H,30,32).
What are the key properties of 5-chloro-N-[3-hydroxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[3-hydroxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 505.00 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-hydroxy-1-oxo-2-[[3-[(pyridin-4-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 20824186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).