(5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate

C30H32ClN5O4S — CID 173118443

About (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate

(5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate (PubChem CID 173118443) has the molecular formula C30H32ClN5O4S and a molecular weight of 594.14 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate.

Molecular Properties

• Compound Name: (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate
• PubChem CID: 173118443
• Molecular Formula: C30H32ClN5O4S
• Molecular Weight: 594.14 g/mol
• Exact Mass: 593.19
• IUPAC Name: (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate
• SMILES: O=C(N=C1C=CCc2cn(Cc3cccc(N4CCCN(CCN5CCCC5)C4=O)c3)c(O)c21)Oc1ccc(Cl)s1
• InChI: InChI=1S/C30H32ClN5O4S/c31-25-10-11-26(41-25)40-29(38)32-24-9-4-7-22-20-35(28(37)27(22)24)19-21-6-3-8-23(18-21)36-15-5-14-34(30(36)39)17-16-33-12-1-2-13-33/h3-4,6,8-11,18,20,37H,1-2,5,7,12-17,19H2
• InChIKey: QSOCTTSGPHXQII-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 90.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.14
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate?

The IUPAC name of (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate (CID 173118443) is (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate.

What is the SMILES notation for (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate?

The canonical SMILES for (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate is O=C(N=C1C=CCc2cn(Cc3cccc(N4CCCN(CCN5CCCC5)C4=O)c3)c(O)c21)Oc1ccc(Cl)s1.

What is the InChIKey of (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate?

The InChIKey is QSOCTTSGPHXQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O4S/c31-25-10-11-26(41-25)40-29(38)32-24-9-4-7-22-20-35(28(37)27(22)24)19-21-6-3-8-23(18-21)36-15-5-14-34(30(36)39)17-16-33-12-1-2-13-33/h3-4,6,8-11,18,20,37H,1-2,5,7,12-17,19H2.

What are the key properties of (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate?

(5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate has a molecular weight of 594.14 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate is sourced from PubChem (CID 173118443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).