tert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate

C22H26N2O3S — CID 162398307

IUPACtert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCO/N=C(\C)c1sccc1[C@H]1C=Cc2ccccc2C1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H26N2O3S/c1-14(24-26-5)20-18(12-13-28-20)17-11-10-15-8-6-7-9-16(15)19(17)23-21(25)27-22(2,3)4/h6-13,17,19H,1-5H3,(H,23,25)/b24-14+/t17-,19?/m1/s1
InChIKeyNPYPBAATBXUXOW-HGJMKJBCSA-N
MW398.53 g/mol
LogP5.49
Rot. Bonds4

About tert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate

tert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate (PubChem CID 162398307) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate
PubChem CID162398307
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Nametert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCO/N=C(\C)c1sccc1[C@H]1C=Cc2ccccc2C1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H26N2O3S/c1-14(24-26-5)20-18(12-13-28-20)17-11-10-15-8-6-7-9-16(15)19(17)23-21(25)27-22(2,3)4/h6-13,17,19H,1-5H3,(H,23,25)/b24-14+/t17-,19?/m1/s1
InChIKeyNPYPBAATBXUXOW-HGJMKJBCSA-N
XLogP5.49
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate (CID 162398307) is tert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate is CO/N=C(\C)c1sccc1[C@H]1C=Cc2ccccc2C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate?
The InChIKey is NPYPBAATBXUXOW-HGJMKJBCSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-14(24-26-5)20-18(12-13-28-20)17-11-10-15-8-6-7-9-16(15)19(17)23-21(25)27-22(2,3)4/h6-13,17,19H,1-5H3,(H,23,25)/b24-14+/t17-,19?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate?
tert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate has a molecular weight of 398.53 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 162398307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).