4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C25H25N3O2S2 — CID 46534500

IUPAC4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCCCc1ccc(C(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c2cccs2)cc1
InChIInChI=1S/C25H25N3O2S2/c1-3-6-16-9-11-17(12-10-16)21(18-7-5-14-31-18)27-23(29)22-15(2)20-24(32-22)26-19-8-4-13-28(19)25(20)30/h5,7,9-12,14,21H,3-4,6,8,13H2,1-2H3,(H,27,29)
InChIKeyDINWFNOHVPBRNI-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.25
Rot. Bonds6

About 4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 46534500) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
PubChem CID46534500
Molecular FormulaC25H25N3O2S2
Molecular Weight463.63 g/mol
Exact Mass463.14
IUPAC Name4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCCCc1ccc(C(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c2cccs2)cc1
InChIInChI=1S/C25H25N3O2S2/c1-3-6-16-9-11-17(12-10-16)21(18-7-5-14-31-18)27-23(29)22-15(2)20-24(32-22)26-19-8-4-13-28(19)25(20)30/h5,7,9-12,14,21H,3-4,6,8,13H2,1-2H3,(H,27,29)
InChIKeyDINWFNOHVPBRNI-UHFFFAOYSA-N
XLogP5.25
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of 4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 46534500) is 4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for 4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for 4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is CCCc1ccc(C(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c2cccs2)cc1.
What is the InChIKey of 4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is DINWFNOHVPBRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-3-6-16-9-11-17(12-10-16)21(18-7-5-14-31-18)27-23(29)22-15(2)20-24(32-22)26-19-8-4-13-28(19)25(20)30/h5,7,9-12,14,21H,3-4,6,8,13H2,1-2H3,(H,27,29).
What are the key properties of 4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 463.63 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 46534500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).