tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate

C29H32ClN3O4S — CID 171641125

IUPACtert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate
SMILESCSc1nc2c(c(OCc3ccccc3)n1)COC1(CCCc3c(Cl)cc(NC(=O)OC(C)(C)C)cc31)C2
InChIInChI=1S/C29H32ClN3O4S/c1-28(2,3)37-27(34)31-19-13-22-20(23(30)14-19)11-8-12-29(22)15-24-21(17-36-29)25(33-26(32-24)38-4)35-16-18-9-6-5-7-10-18/h5-7,9-10,13-14H,8,11-12,15-17H2,1-4H3,(H,31,34)
InChIKeyCBYIZTQNFWNFOP-UHFFFAOYSA-N
MW554.11 g/mol
LogP7.08
Rot. Bonds5

About tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate

tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate (PubChem CID 171641125) has the molecular formula C29H32ClN3O4S and a molecular weight of 554.11 g/mol. Its IUPAC name is tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate
PubChem CID171641125
Molecular FormulaC29H32ClN3O4S
Molecular Weight554.11 g/mol
Exact Mass553.18
IUPAC Nametert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate
SMILESCSc1nc2c(c(OCc3ccccc3)n1)COC1(CCCc3c(Cl)cc(NC(=O)OC(C)(C)C)cc31)C2
InChIInChI=1S/C29H32ClN3O4S/c1-28(2,3)37-27(34)31-19-13-22-20(23(30)14-19)11-8-12-29(22)15-24-21(17-36-29)25(33-26(32-24)38-4)35-16-18-9-6-5-7-10-18/h5-7,9-10,13-14H,8,11-12,15-17H2,1-4H3,(H,31,34)
InChIKeyCBYIZTQNFWNFOP-UHFFFAOYSA-N
XLogP7.08
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.11
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate?
The IUPAC name of tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate (CID 171641125) is tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate?
The canonical SMILES for tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate is CSc1nc2c(c(OCc3ccccc3)n1)COC1(CCCc3c(Cl)cc(NC(=O)OC(C)(C)C)cc31)C2.
What is the InChIKey of tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate?
The InChIKey is CBYIZTQNFWNFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O4S/c1-28(2,3)37-27(34)31-19-13-22-20(23(30)14-19)11-8-12-29(22)15-24-21(17-36-29)25(33-26(32-24)38-4)35-16-18-9-6-5-7-10-18/h5-7,9-10,13-14H,8,11-12,15-17H2,1-4H3,(H,31,34).
What are the key properties of tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate?
tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate has a molecular weight of 554.11 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate is sourced from PubChem (CID 171641125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).