methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate

C26H30N3O4S+ — CID 177334064

IUPACmethyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate
SMILESCOC(=O)NCCOC(C)(C)c1ccc(-c2ccc(C3=NC4=C(CSCC4)C(=O)[NH2+]3)cc2)cc1
InChIInChI=1S/C26H29N3O4S/c1-26(2,33-14-13-27-25(31)32-3)20-10-8-18(9-11-20)17-4-6-19(7-5-17)23-28-22-12-15-34-16-21(22)24(30)29-23/h4-11H,12-16H2,1-3H3,(H,27,31)(H,28,29,30)/p+1
InChIKeyHVZGVTHKNZSLET-UHFFFAOYSA-O
MW480.61 g/mol
LogP3.20
Rot. Bonds7

About methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate

methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate (PubChem CID 177334064) has the molecular formula C26H30N3O4S+ and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate
PubChem CID177334064
Molecular FormulaC26H30N3O4S+
Molecular Weight480.61 g/mol
Exact Mass480.20
IUPAC Namemethyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate
SMILESCOC(=O)NCCOC(C)(C)c1ccc(-c2ccc(C3=NC4=C(CSCC4)C(=O)[NH2+]3)cc2)cc1
InChIInChI=1S/C26H29N3O4S/c1-26(2,33-14-13-27-25(31)32-3)20-10-8-18(9-11-20)17-4-6-19(7-5-17)23-28-22-12-15-34-16-21(22)24(30)29-23/h4-11H,12-16H2,1-3H3,(H,27,31)(H,28,29,30)/p+1
InChIKeyHVZGVTHKNZSLET-UHFFFAOYSA-O
XLogP3.20
TPSA93.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate with MolForge

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Related Compounds

methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate
CID 171526752
2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid
CID 177334052
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
methyl N-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]carbamate
CID 134800899
tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate
CID 103278679
tert-butyl N-[2-[[2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetyl]amino]ethyl]carbamate
CID 14884400
N-(2-methoxyethyl)-4-(6-thiomorpholin-4-yl-3-pyridinyl)benzamide
CID 53149964
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
tert-butyl N-[[1-[2-(4-phenylphenyl)propan-2-yl]piperidin-4-yl]methyl]carbamate
CID 58504033
methyl N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113069636
N-(2-methoxyethyl)-4-(3-methylpentan-3-yl)benzamide
CID 70934716

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate (CID 177334064) is methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate is COC(=O)NCCOC(C)(C)c1ccc(-c2ccc(C3=NC4=C(CSCC4)C(=O)[NH2+]3)cc2)cc1.
What is the InChIKey of methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate?
The InChIKey is HVZGVTHKNZSLET-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N3O4S/c1-26(2,33-14-13-27-25(31)32-3)20-10-8-18(9-11-20)17-4-6-19(7-5-17)23-28-22-12-15-34-16-21(22)24(30)29-23/h4-11H,12-16H2,1-3H3,(H,27,31)(H,28,29,30)/p+1.
What are the key properties of methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate?
methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate has a molecular weight of 480.61 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate is sourced from PubChem (CID 177334064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).