acetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate

C34H44ClN3O4S — CID 144915304

IUPACacetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate
SMILESC#C.CCCC1CNC[C@@H](CSc2ccc(Cl)cc2C)O1.COC(=O)NCC(N)=O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C15H22ClNOS.C13H12.C4H8N2O3.C2H2/c1-3-4-13-8-17-9-14(18-13)10-19-15-6-5-12(16)7-11(15)2;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9-4(8)6-2-3(5)7;1-2/h5-7,13-14,17H,3-4,8-10H2,1-2H3;1-10H,11H2;2H2,1H3,(H2,5,7)(H,6,8);1-2H/t13?,14-;;;/m0.../s1
InChIKeyZAXVIYHKIWWRJH-XEMMMJKRSA-N
MW626.26 g/mol
LogP6.25
Rot. Bonds9

About acetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate

acetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate (PubChem CID 144915304) has the molecular formula C34H44ClN3O4S and a molecular weight of 626.26 g/mol. Its IUPAC name is acetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate.

Molecular Properties

Compound Nameacetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate
PubChem CID144915304
Molecular FormulaC34H44ClN3O4S
Molecular Weight626.26 g/mol
Exact Mass625.27
IUPAC Nameacetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate
SMILESC#C.CCCC1CNC[C@@H](CSc2ccc(Cl)cc2C)O1.COC(=O)NCC(N)=O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C15H22ClNOS.C13H12.C4H8N2O3.C2H2/c1-3-4-13-8-17-9-14(18-13)10-19-15-6-5-12(16)7-11(15)2;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9-4(8)6-2-3(5)7;1-2/h5-7,13-14,17H,3-4,8-10H2,1-2H3;1-10H,11H2;2H2,1H3,(H2,5,7)(H,6,8);1-2H/t13?,14-;;;/m0.../s1
InChIKeyZAXVIYHKIWWRJH-XEMMMJKRSA-N
XLogP6.25
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.26
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate?
The IUPAC name of acetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate (CID 144915304) is acetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate.
What is the SMILES notation for acetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate?
The canonical SMILES for acetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate is C#C.CCCC1CNC[C@@H](CSc2ccc(Cl)cc2C)O1.COC(=O)NCC(N)=O.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of acetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate?
The InChIKey is ZAXVIYHKIWWRJH-XEMMMJKRSA-N. The full InChI is InChI=1S/C15H22ClNOS.C13H12.C4H8N2O3.C2H2/c1-3-4-13-8-17-9-14(18-13)10-19-15-6-5-12(16)7-11(15)2;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9-4(8)6-2-3(5)7;1-2/h5-7,13-14,17H,3-4,8-10H2,1-2H3;1-10H,11H2;2H2,1H3,(H2,5,7)(H,6,8);1-2H/t13?,14-;;;/m0.../s1.
What are the key properties of acetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate?
acetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate has a molecular weight of 626.26 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;benzylbenzene;(2S)-2-[(4-chloro-2-methylphenyl)sulfanylmethyl]-6-propylmorpholine;methyl N-(2-amino-2-oxoethyl)carbamate is sourced from PubChem (CID 144915304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).