3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one

C25H28N2O3S3 — CID 5018399

IUPAC3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCSc1sc(C(=O)N2CCC3(CCN(C(=O)C=Cc4ccsc4)CC3)C2)c2c1C(=O)CCC2
InChIInChI=1S/C25H28N2O3S3/c1-31-24-21-18(3-2-4-19(21)28)22(33-24)23(30)27-13-10-25(16-27)8-11-26(12-9-25)20(29)6-5-17-7-14-32-15-17/h5-7,14-15H,2-4,8-13,16H2,1H3
InChIKeyDNDIPDFWQOTBAC-UHFFFAOYSA-N
MW500.71 g/mol
LogP5.22
Rot. Bonds4

About 3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one

3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one (PubChem CID 5018399) has the molecular formula C25H28N2O3S3 and a molecular weight of 500.71 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one
PubChem CID5018399
Molecular FormulaC25H28N2O3S3
Molecular Weight500.71 g/mol
Exact Mass500.13
IUPAC Name3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCSc1sc(C(=O)N2CCC3(CCN(C(=O)C=Cc4ccsc4)CC3)C2)c2c1C(=O)CCC2
InChIInChI=1S/C25H28N2O3S3/c1-31-24-21-18(3-2-4-19(21)28)22(33-24)23(30)27-13-10-25(16-27)8-11-26(12-9-25)20(29)6-5-17-7-14-32-15-17/h5-7,14-15H,2-4,8-13,16H2,1H3
InChIKeyDNDIPDFWQOTBAC-UHFFFAOYSA-N
XLogP5.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one?
The IUPAC name of 3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one (CID 5018399) is 3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one.
What is the SMILES notation for 3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one?
The canonical SMILES for 3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one is CSc1sc(C(=O)N2CCC3(CCN(C(=O)C=Cc4ccsc4)CC3)C2)c2c1C(=O)CCC2.
What is the InChIKey of 3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one?
The InChIKey is DNDIPDFWQOTBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S3/c1-31-24-21-18(3-2-4-19(21)28)22(33-24)23(30)27-13-10-25(16-27)8-11-26(12-9-25)20(29)6-5-17-7-14-32-15-17/h5-7,14-15H,2-4,8-13,16H2,1H3.
What are the key properties of 3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one?
3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one has a molecular weight of 500.71 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one is sourced from PubChem (CID 5018399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).