butyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate

C26H25ClN2O6S2 — CID 10144327

IUPACbutyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate
SMILESCCCCOC(=O)Oc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCS(=O)C4)cc1
InChIInChI=1S/C26H25ClN2O6S2/c1-2-3-11-34-26(32)35-16-6-4-15(5-7-16)22-23-17-10-12-37(33)14-19(17)36-25(23)28-18(24(22)27)13-29-20(30)8-9-21(29)31/h4-7H,2-3,8-14H2,1H3
InChIKeyRTYNPTBSRBDLOF-UHFFFAOYSA-N
MW561.08 g/mol
LogP5.39
Rot. Bonds7

About butyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate

butyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate (PubChem CID 10144327) has the molecular formula C26H25ClN2O6S2 and a molecular weight of 561.08 g/mol. Its IUPAC name is butyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate.

Molecular Properties

Compound Namebutyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate
PubChem CID10144327
Molecular FormulaC26H25ClN2O6S2
Molecular Weight561.08 g/mol
Exact Mass560.08
IUPAC Namebutyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate
SMILESCCCCOC(=O)Oc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCS(=O)C4)cc1
InChIInChI=1S/C26H25ClN2O6S2/c1-2-3-11-34-26(32)35-16-6-4-15(5-7-16)22-23-17-10-12-37(33)14-19(17)36-25(23)28-18(24(22)27)13-29-20(30)8-9-21(29)31/h4-7H,2-3,8-14H2,1H3
InChIKeyRTYNPTBSRBDLOF-UHFFFAOYSA-N
XLogP5.39
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze butyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate with MolForge

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Related Compounds

3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 139899576
(7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide
CID 90739758
1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione
CID 139824149
4-nonoxycarbonyloxybenzoic acid;hydrochloride
CID 67933333
(4-decylphenyl) heptyl carbonate
CID 118690290
4-dodecoxycarbonyloxybenzoic acid
CID 54565697
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
(4-aminophenyl) decyl carbonate
CID 139745082
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
butyl 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 3610403
butyl (4-decylphenyl) carbonate
CID 118690266
azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate
CID 66785168

Frequently Asked Questions

What is the IUPAC name of butyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate?
The IUPAC name of butyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate (CID 10144327) is butyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate.
What is the SMILES notation for butyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate?
The canonical SMILES for butyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate is CCCCOC(=O)Oc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCS(=O)C4)cc1.
What is the InChIKey of butyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate?
The InChIKey is RTYNPTBSRBDLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O6S2/c1-2-3-11-34-26(32)35-16-6-4-15(5-7-16)22-23-17-10-12-37(33)14-19(17)36-25(23)28-18(24(22)27)13-29-20(30)8-9-21(29)31/h4-7H,2-3,8-14H2,1H3.
What are the key properties of butyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate?
butyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate has a molecular weight of 561.08 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl] carbonate is sourced from PubChem (CID 10144327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).