[(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate

C31H28N2O3S — CID 89449266

IUPAC[(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
SMILESCc1nsc(-c2ccc3c(c2)CCc2cc(C4(C=O)CC4)ccc2-3)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C31H28N2O3S/c1-19-28(32-30(35)36-20(2)21-6-4-3-5-7-21)29(37-33-19)24-10-12-26-22(16-24)8-9-23-17-25(11-13-27(23)26)31(18-34)14-15-31/h3-7,10-13,16-18,20H,8-9,14-15H2,1-2H3,(H,32,35)/t20-/m1/s1
InChIKeyMUGUNDCGGCMAHO-HXUWFJFHSA-N
MW508.64 g/mol
LogP7.42
Rot. Bonds6

About [(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate

[(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate (PubChem CID 89449266) has the molecular formula C31H28N2O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
PubChem CID89449266
Molecular FormulaC31H28N2O3S
Molecular Weight508.64 g/mol
Exact Mass508.18
IUPAC Name[(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
SMILESCc1nsc(-c2ccc3c(c2)CCc2cc(C4(C=O)CC4)ccc2-3)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C31H28N2O3S/c1-19-28(32-30(35)36-20(2)21-6-4-3-5-7-21)29(37-33-19)24-10-12-26-22(16-24)8-9-23-17-25(11-13-27(23)26)31(18-34)14-15-31/h3-7,10-13,16-18,20H,8-9,14-15H2,1-2H3,(H,32,35)/t20-/m1/s1
InChIKeyMUGUNDCGGCMAHO-HXUWFJFHSA-N
XLogP7.42
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid
CID 78057819
methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 71266464
methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate
CID 90299162
methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264687
2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid
CID 78058045
[(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate
CID 89449213
1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate
CID 123276904
[(1R)-1-phenylethyl] N-[5-(7-cyclopropyl-9,10-dihydrophenanthren-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 89449272
1-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 90298755
1-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]cyclopropane-1-carboxylic acid
CID 90299120
2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid
CID 90298637

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate (CID 89449266) is [(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate is Cc1nsc(-c2ccc3c(c2)CCc2cc(C4(C=O)CC4)ccc2-3)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate?
The InChIKey is MUGUNDCGGCMAHO-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H28N2O3S/c1-19-28(32-30(35)36-20(2)21-6-4-3-5-7-21)29(37-33-19)24-10-12-26-22(16-24)8-9-23-17-25(11-13-27(23)26)31(18-34)14-15-31/h3-7,10-13,16-18,20H,8-9,14-15H2,1-2H3,(H,32,35)/t20-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate?
[(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate has a molecular weight of 508.64 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate is sourced from PubChem (CID 89449266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).