5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide

C25H27ClN4O5S2 — CID 72792607

IUPAC5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide
SMILESCCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCOCC1
InChIInChI=1S/C25H27ClN4O5S2/c1-2-18-19(20-7-3-4-9-27-20)6-5-8-22(18)37(33,34)29-21(25(32)30-10-12-35-13-11-30)15-28-24(31)17-14-23(26)36-16-17/h3-9,14,16,21,29H,2,10-13,15H2,1H3,(H,28,31)/t21-/m0/s1
InChIKeyKQPFUOSLSLREAQ-NRFANRHFSA-N
MW563.10 g/mol
LogP2.96
Rot. Bonds9

About 5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide

5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide (PubChem CID 72792607) has the molecular formula C25H27ClN4O5S2 and a molecular weight of 563.10 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide
PubChem CID72792607
Molecular FormulaC25H27ClN4O5S2
Molecular Weight563.10 g/mol
Exact Mass562.11
IUPAC Name5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide
SMILESCCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCOCC1
InChIInChI=1S/C25H27ClN4O5S2/c1-2-18-19(20-7-3-4-9-27-20)6-5-8-22(18)37(33,34)29-21(25(32)30-10-12-35-13-11-30)15-28-24(31)17-14-23(26)36-16-17/h3-9,14,16,21,29H,2,10-13,15H2,1H3,(H,28,31)/t21-/m0/s1
InChIKeyKQPFUOSLSLREAQ-NRFANRHFSA-N
XLogP2.96
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.10
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide (CID 72792607) is 5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide is CCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCOCC1.
What is the InChIKey of 5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide?
The InChIKey is KQPFUOSLSLREAQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27ClN4O5S2/c1-2-18-19(20-7-3-4-9-27-20)6-5-8-22(18)37(33,34)29-21(25(32)30-10-12-35-13-11-30)15-28-24(31)17-14-23(26)36-16-17/h3-9,14,16,21,29H,2,10-13,15H2,1H3,(H,28,31)/t21-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide?
5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide has a molecular weight of 563.10 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 72792607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).