1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone

C28H27ClN4OS — CID 41011067

IUPAC1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone
SMILESCCc1ccc(C2=NN(c3ccccc3)[C@]3(CC2)SC(C(C)=O)=NN3c2cccc(Cl)c2C)cc1
InChIInChI=1S/C28H27ClN4OS/c1-4-21-13-15-22(16-14-21)25-17-18-28(32(30-25)23-9-6-5-7-10-23)33(31-27(35-28)20(3)34)26-12-8-11-24(29)19(26)2/h5-16H,4,17-18H2,1-3H3/t28-/m0/s1
InChIKeyFMKCZWDCBSXCSN-NDEPHWFRSA-N
MW503.07 g/mol
LogP7.03
Rot. Bonds5

About 1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone

1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone (PubChem CID 41011067) has the molecular formula C28H27ClN4OS and a molecular weight of 503.07 g/mol. Its IUPAC name is 1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone
PubChem CID41011067
Molecular FormulaC28H27ClN4OS
Molecular Weight503.07 g/mol
Exact Mass502.16
IUPAC Name1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone
SMILESCCc1ccc(C2=NN(c3ccccc3)[C@]3(CC2)SC(C(C)=O)=NN3c2cccc(Cl)c2C)cc1
InChIInChI=1S/C28H27ClN4OS/c1-4-21-13-15-22(16-14-21)25-17-18-28(32(30-25)23-9-6-5-7-10-23)33(31-27(35-28)20(3)34)26-12-8-11-24(29)19(26)2/h5-16H,4,17-18H2,1-3H3/t28-/m0/s1
InChIKeyFMKCZWDCBSXCSN-NDEPHWFRSA-N
XLogP7.03
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.07
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone with MolForge

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Related Compounds

ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate
CID 40922583
1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 124529781
1-[(5S)-4'-(4-ethylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 25277138
ethyl (5S)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate
CID 98311543
1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732318
1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 91962585
1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)ethanone
CID 3072002
2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 75358067
ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 4261672
N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53084815
1-[(5S)-4-(3-chlorophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
CID 41011050
1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone
CID 94841438

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone?
The IUPAC name of 1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone (CID 41011067) is 1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone.
What is the SMILES notation for 1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone?
The canonical SMILES for 1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone is CCc1ccc(C2=NN(c3ccccc3)[C@]3(CC2)SC(C(C)=O)=NN3c2cccc(Cl)c2C)cc1.
What is the InChIKey of 1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone?
The InChIKey is FMKCZWDCBSXCSN-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27ClN4OS/c1-4-21-13-15-22(16-14-21)25-17-18-28(32(30-25)23-9-6-5-7-10-23)33(31-27(35-28)20(3)34)26-12-8-11-24(29)19(26)2/h5-16H,4,17-18H2,1-3H3/t28-/m0/s1.
What are the key properties of 1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone?
1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone has a molecular weight of 503.07 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone is sourced from PubChem (CID 41011067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).