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

C24H29ClN4O7S2 — CID 72792610

IUPAC5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOCC1
InChIInChI=1S/C24H29ClN4O7S2/c1-2-16-18(29-10-13-36-15-22(29)30)4-3-5-20(16)38(33,34)27-17(24(32)28-8-11-35-12-9-28)14-26-23(31)19-6-7-21(25)37-19/h3-7,17,27H,2,8-15H2,1H3,(H,26,31)/t17-/m0/s1
InChIKeyQHRDZTQSQGOQEL-KRWDZBQOSA-N
MW585.10 g/mol
LogP1.26
Rot. Bonds9

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

5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 72792610) has the molecular formula C24H29ClN4O7S2 and a molecular weight of 585.10 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide
PubChem CID72792610
Molecular FormulaC24H29ClN4O7S2
Molecular Weight585.10 g/mol
Exact Mass584.12
IUPAC Name5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOCC1
InChIInChI=1S/C24H29ClN4O7S2/c1-2-16-18(29-10-13-36-15-22(29)30)4-3-5-20(16)38(33,34)27-17(24(32)28-8-11-35-12-9-28)14-26-23(31)19-6-7-21(25)37-19/h3-7,17,27H,2,8-15H2,1H3,(H,26,31)/t17-/m0/s1
InChIKeyQHRDZTQSQGOQEL-KRWDZBQOSA-N
XLogP1.26
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.10
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide with MolForge

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Related Compounds

Segatroxaban
CID 67155200
5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2-oxo-pyrrolidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide hydro chloride
CID 67155199
5-chloro-N-[(2S)-2-[[2-ethyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(3S)-3-methylmorpholin-4-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 72792609
5-chloro-N-[(2S)-2-[[2-ethyl-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[(3S)-3-methylmorpholin-4-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 72792608
5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-ethyl-3-(3-oxo-morpholin-4-yl)-benzenesulfonylamino]-3-((S)-3-methyl-morpholin-4-yl)-3-oxo-propyl]-amide
CID 44200855
5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxo-3-piperidin-1-ylpropyl]thiophene-2-carboxamide
CID 44201094
5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 72792672
5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 72792673
5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methoxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 72792674
5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 72792675
5-chloro-N-[(2S)-2-[[2-chloro-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 72792745
CID 12006263
CID 12006263

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide (CID 72792610) is 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide is CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOCC1.
What is the InChIKey of 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is QHRDZTQSQGOQEL-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29ClN4O7S2/c1-2-16-18(29-10-13-36-15-22(29)30)4-3-5-20(16)38(33,34)27-17(24(32)28-8-11-35-12-9-28)14-26-23(31)19-6-7-21(25)37-19/h3-7,17,27H,2,8-15H2,1H3,(H,26,31)/t17-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide?
5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 585.10 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 72792610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).