tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate

C35H35Cl2N3O5S — CID 143878814

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(C(=O)NCc3ccccc3C(=O)N3CCOCC3)cccc12
InChIInChI=1S/C35H35Cl2N3O5S/c1-35(2,3)45-32(41)22-40(46-26-19-24(36)18-25(37)20-26)31-13-7-10-28-29(31)11-6-12-30(28)33(42)38-21-23-8-4-5-9-27(23)34(43)39-14-16-44-17-15-39/h4-13,18-20H,14-17,21-22H2,1-3H3,(H,38,42)
InChIKeyCLNWWROAHGCWDH-UHFFFAOYSA-N
MW680.65 g/mol
LogP7.40
Rot. Bonds9

About tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate (PubChem CID 143878814) has the molecular formula C35H35Cl2N3O5S and a molecular weight of 680.65 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate
PubChem CID143878814
Molecular FormulaC35H35Cl2N3O5S
Molecular Weight680.65 g/mol
Exact Mass679.17
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(C(=O)NCc3ccccc3C(=O)N3CCOCC3)cccc12
InChIInChI=1S/C35H35Cl2N3O5S/c1-35(2,3)45-32(41)22-40(46-26-19-24(36)18-25(37)20-26)31-13-7-10-28-29(31)11-6-12-30(28)33(42)38-21-23-8-4-5-9-27(23)34(43)39-14-16-44-17-15-39/h4-13,18-20H,14-17,21-22H2,1-3H3,(H,38,42)
InChIKeyCLNWWROAHGCWDH-UHFFFAOYSA-N
XLogP7.40
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.65
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate
CID 143878778
2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
CID 143878796
2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid
CID 143878936
1-[(2-chlorophenyl)methyl]-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]urea
CID 60569430
1-[(2,4-dichlorophenyl)methyl]-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]urea
CID 60569614
methyl 2-[2-[(2-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]benzoate
CID 75440397
[1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone
CID 56960201
N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 136540076
tert-butyl 4-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 55698240
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfanylbenzamide
CID 26692390
tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine
CID 158284628
N-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-ylsulfonylbenzamide
CID 55625521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate (CID 143878814) is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate is CC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(C(=O)NCc3ccccc3C(=O)N3CCOCC3)cccc12.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate?
The InChIKey is CLNWWROAHGCWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35Cl2N3O5S/c1-35(2,3)45-32(41)22-40(46-26-19-24(36)18-25(37)20-26)31-13-7-10-28-29(31)11-6-12-30(28)33(42)38-21-23-8-4-5-9-27(23)34(43)39-14-16-44-17-15-39/h4-13,18-20H,14-17,21-22H2,1-3H3,(H,38,42).
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate has a molecular weight of 680.65 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate is sourced from PubChem (CID 143878814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).