tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate

C30H30Cl2N4O3S — CID 143878778

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(-c3cnc(N4CCOCC4)nc3)cccc12
InChIInChI=1S/C30H30Cl2N4O3S/c1-30(2,3)39-28(37)19-36(40-23-15-21(31)14-22(32)16-23)27-9-5-7-25-24(6-4-8-26(25)27)20-17-33-29(34-18-20)35-10-12-38-13-11-35/h4-9,14-18H,10-13,19H2,1-3H3
InChIKeyGVSKTLHATYYWQF-UHFFFAOYSA-N
MW597.57 g/mol
LogP7.30
Rot. Bonds7

About tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate (PubChem CID 143878778) has the molecular formula C30H30Cl2N4O3S and a molecular weight of 597.57 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate
PubChem CID143878778
Molecular FormulaC30H30Cl2N4O3S
Molecular Weight597.57 g/mol
Exact Mass596.14
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(-c3cnc(N4CCOCC4)nc3)cccc12
InChIInChI=1S/C30H30Cl2N4O3S/c1-30(2,3)39-28(37)19-36(40-23-15-21(31)14-22(32)16-23)27-9-5-7-25-24(6-4-8-26(25)27)20-17-33-29(34-18-20)35-10-12-38-13-11-35/h4-9,14-18H,10-13,19H2,1-3H3
InChIKeyGVSKTLHATYYWQF-UHFFFAOYSA-N
XLogP7.30
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate
CID 143878808
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate
CID 143878847
tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate
CID 143878896
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate
CID 89080201
tert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate
CID 89080220
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate
CID 89080219
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate
CID 59277353
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate
CID 59277331
ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one
CID 156729078
2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid
CID 143878936
2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide
CID 70572864
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl)amino]acetate
CID 177037000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate (CID 143878778) is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate is CC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(-c3cnc(N4CCOCC4)nc3)cccc12.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate?
The InChIKey is GVSKTLHATYYWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O3S/c1-30(2,3)39-28(37)19-36(40-23-15-21(31)14-22(32)16-23)27-9-5-7-25-24(6-4-8-26(25)27)20-17-33-29(34-18-20)35-10-12-38-13-11-35/h4-9,14-18H,10-13,19H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate has a molecular weight of 597.57 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate is sourced from PubChem (CID 143878778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).