2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide

C25H24ClN3O5S — CID 67700938

IUPAC2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide
SMILESCCc1cn([C@@H]2CC(O)[C@H](CNC(=O)C3c4ccccc4Sc4ccc(Cl)cc43)O2)c(=O)[nH]c1=O
InChIInChI=1S/C25H24ClN3O5S/c1-2-13-12-29(25(33)28-23(13)31)21-10-17(30)18(34-21)11-27-24(32)22-15-5-3-4-6-19(15)35-20-8-7-14(26)9-16(20)22/h3-9,12,17-18,21-22,30H,2,10-11H2,1H3,(H,27,32)(H,28,31,33)/t17?,18-,21-,22?/m0/s1
InChIKeyLVDPKJNCJZDTLY-RHTRQGEGSA-N
MW514.00 g/mol
LogP2.81
Rot. Bonds5

About 2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide

2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide (PubChem CID 67700938) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is 2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide
PubChem CID67700938
Molecular FormulaC25H24ClN3O5S
Molecular Weight514.00 g/mol
Exact Mass513.11
IUPAC Name2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide
SMILESCCc1cn([C@@H]2CC(O)[C@H](CNC(=O)C3c4ccccc4Sc4ccc(Cl)cc43)O2)c(=O)[nH]c1=O
InChIInChI=1S/C25H24ClN3O5S/c1-2-13-12-29(25(33)28-23(13)31)21-10-17(30)18(34-21)11-27-24(32)22-15-5-3-4-6-19(15)35-20-8-7-14(26)9-16(20)22/h3-9,12,17-18,21-22,30H,2,10-11H2,1H3,(H,27,32)(H,28,31,33)/t17?,18-,21-,22?/m0/s1
InChIKeyLVDPKJNCJZDTLY-RHTRQGEGSA-N
XLogP2.81
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide?
The IUPAC name of 2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide (CID 67700938) is 2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide.
What is the SMILES notation for 2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide?
The canonical SMILES for 2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide is CCc1cn([C@@H]2CC(O)[C@H](CNC(=O)C3c4ccccc4Sc4ccc(Cl)cc43)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide?
The InChIKey is LVDPKJNCJZDTLY-RHTRQGEGSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-2-13-12-29(25(33)28-23(13)31)21-10-17(30)18(34-21)11-27-24(32)22-15-5-3-4-6-19(15)35-20-8-7-14(26)9-16(20)22/h3-9,12,17-18,21-22,30H,2,10-11H2,1H3,(H,27,32)(H,28,31,33)/t17?,18-,21-,22?/m0/s1.
What are the key properties of 2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide?
2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide has a molecular weight of 514.00 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide is sourced from PubChem (CID 67700938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).