(6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one

C27H26N4O3S — CID 139213709

IUPAC(6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one
SMILESCOc1ccc([C@@H]2NC(=S)N[C@@H](c3ccc(OC)cc3)C23C(=O)N(c2ccccc2)N=C3C)cc1
InChIInChI=1S/C27H26N4O3S/c1-17-27(25(32)31(30-17)20-7-5-4-6-8-20)23(18-9-13-21(33-2)14-10-18)28-26(35)29-24(27)19-11-15-22(34-3)16-12-19/h4-16,23-24H,1-3H3,(H2,28,29,35)/t23-,24-/m0/s1
InChIKeyHVPOKXOTYZELBG-ZEQRLZLVSA-N
MW486.60 g/mol
LogP4.37
Rot. Bonds5

About (6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one

(6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one (PubChem CID 139213709) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is (6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name(6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one
PubChem CID139213709
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name(6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one
SMILESCOc1ccc([C@@H]2NC(=S)N[C@@H](c3ccc(OC)cc3)C23C(=O)N(c2ccccc2)N=C3C)cc1
InChIInChI=1S/C27H26N4O3S/c1-17-27(25(32)31(30-17)20-7-5-4-6-8-20)23(18-9-13-21(33-2)14-10-18)28-26(35)29-24(27)19-11-15-22(34-3)16-12-19/h4-16,23-24H,1-3H3,(H2,28,29,35)/t23-,24-/m0/s1
InChIKeyHVPOKXOTYZELBG-ZEQRLZLVSA-N
XLogP4.37
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
(6R,12S)-8-methyl-6,10,12-triphenyl-3-oxa-9,10,13-triazadispiro[4.1.47.25]tridec-8-ene-4,11-dione
CID 177479430
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one
CID 102048330
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
(4R)-3,3-difluoro-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 1217499
diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate
CID 132584979
3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 17037066
4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione
CID 70896417
(4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one
CID 124808631

Frequently Asked Questions

What is the IUPAC name of (6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of (6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one (CID 139213709) is (6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for (6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for (6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one is COc1ccc([C@@H]2NC(=S)N[C@@H](c3ccc(OC)cc3)C23C(=O)N(c2ccccc2)N=C3C)cc1.
What is the InChIKey of (6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one?
The InChIKey is HVPOKXOTYZELBG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-17-27(25(32)31(30-17)20-7-5-4-6-8-20)23(18-9-13-21(33-2)14-10-18)28-26(35)29-24(27)19-11-15-22(34-3)16-12-19/h4-16,23-24H,1-3H3,(H2,28,29,35)/t23-,24-/m0/s1.
What are the key properties of (6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one?
(6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one has a molecular weight of 486.60 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 139213709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).