1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate

C31H31N3O7S — CID 10579278

IUPAC1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate
SMILESCOC(=O)c1cc(OCc2ccccc2)c2ccn(C[C@H]3[C@H](C(=O)On4ccccc4=S)N3C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C31H31N3O7S/c1-31(2,3)40-30(37)34-24(27(34)29(36)41-33-14-9-8-12-26(33)42)18-32-15-13-22-23(32)16-21(28(35)38-4)17-25(22)39-19-20-10-6-5-7-11-20/h5-17,24,27H,18-19H2,1-4H3/t24-,27+,34?/m0/s1
InChIKeyDWYPMZJUWCJNAN-MSTXKMIESA-N
MW589.67 g/mol
LogP5.18
Rot. Bonds8

About 1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate (PubChem CID 10579278) has the molecular formula C31H31N3O7S and a molecular weight of 589.67 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate
PubChem CID10579278
Molecular FormulaC31H31N3O7S
Molecular Weight589.67 g/mol
Exact Mass589.19
IUPAC Name1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate
SMILESCOC(=O)c1cc(OCc2ccccc2)c2ccn(C[C@H]3[C@H](C(=O)On4ccccc4=S)N3C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C31H31N3O7S/c1-31(2,3)40-30(37)34-24(27(34)29(36)41-33-14-9-8-12-26(33)42)18-32-15-13-22-23(32)16-21(28(35)38-4)17-25(22)39-19-20-10-6-5-7-11-20/h5-17,24,27H,18-19H2,1-4H3/t24-,27+,34?/m0/s1
InChIKeyDWYPMZJUWCJNAN-MSTXKMIESA-N
XLogP5.18
TPSA101.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate
CID 10506694
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate
CID 11734468
tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate
CID 58020630
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099
5-O-tert-butyl 12-O-methyl (4S,6R,7R,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate
CID 10627077
methyl 6-fluoro-5-phenylmethoxypyridine-3-carboxylate
CID 164892253
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate
CID 67915000
1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate
CID 11082404
methyl 3,5-bis[(3,4-dimethyl-5-phenylmethoxyphenyl)methoxy]-4-[(3,4,5-trimethylphenyl)methoxy]benzoate
CID 90391979

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate (CID 10579278) is 1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate is COC(=O)c1cc(OCc2ccccc2)c2ccn(C[C@H]3[C@H](C(=O)On4ccccc4=S)N3C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of 1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate?
The InChIKey is DWYPMZJUWCJNAN-MSTXKMIESA-N. The full InChI is InChI=1S/C31H31N3O7S/c1-31(2,3)40-30(37)34-24(27(34)29(36)41-33-14-9-8-12-26(33)42)18-32-15-13-22-23(32)16-21(28(35)38-4)17-25(22)39-19-20-10-6-5-7-11-20/h5-17,24,27H,18-19H2,1-4H3/t24-,27+,34?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate has a molecular weight of 589.67 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate is sourced from PubChem (CID 10579278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).