(6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C30H33ClN4OS — CID 137236719

IUPAC(6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@H]1[C@H]1N=c2ccccc2=C2C(=O)NC(SCc3ccccc3Cl)=NN21
InChIInChI=1S/C30H33ClN4OS/c1-18-15-19-10-8-14-30(2,3)23(19)16-22(18)27-32-25-13-7-5-11-21(25)26-28(36)33-29(34-35(26)27)37-17-20-9-4-6-12-24(20)31/h4-7,9-13,18,22-23,27H,8,14-17H2,1-3H3,(H,33,34,36)/t18-,22-,23-,27+/m1/s1
InChIKeyXALUHAMWNFIYRG-LZHNYHGMSA-N
MW533.14 g/mol
LogP5.45
Rot. Bonds3

About (6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236719) has the molecular formula C30H33ClN4OS and a molecular weight of 533.14 g/mol. Its IUPAC name is (6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236719
Molecular FormulaC30H33ClN4OS
Molecular Weight533.14 g/mol
Exact Mass532.21
IUPAC Name(6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@H]1[C@H]1N=c2ccccc2=C2C(=O)NC(SCc3ccccc3Cl)=NN21
InChIInChI=1S/C30H33ClN4OS/c1-18-15-19-10-8-14-30(2,3)23(19)16-22(18)27-32-25-13-7-5-11-21(25)26-28(36)33-29(34-35(26)27)37-17-20-9-4-6-12-24(20)31/h4-7,9-13,18,22-23,27H,8,14-17H2,1-3H3,(H,33,34,36)/t18-,22-,23-,27+/m1/s1
InChIKeyXALUHAMWNFIYRG-LZHNYHGMSA-N
XLogP5.45
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.14
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236719) is (6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@H]1[C@H]1N=c2ccccc2=C2C(=O)NC(SCc3ccccc3Cl)=NN21.
What is the InChIKey of (6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is XALUHAMWNFIYRG-LZHNYHGMSA-N. The full InChI is InChI=1S/C30H33ClN4OS/c1-18-15-19-10-8-14-30(2,3)23(19)16-22(18)27-32-25-13-7-5-11-21(25)26-28(36)33-29(34-35(26)27)37-17-20-9-4-6-12-24(20)31/h4-7,9-13,18,22-23,27H,8,14-17H2,1-3H3,(H,33,34,36)/t18-,22-,23-,27+/m1/s1.
What are the key properties of (6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 533.14 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).