7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

C21H18N4OS — CID 143412991

IUPAC7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC1C(=O)N(c2cccs2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C21H18N4OS/c1-11-14-8-16-15(9-17(14)25(21(11)26)18-6-3-7-27-18)13-5-2-4-12-10-22-24-19(12)20(13)23-16/h3,6-11,23H,2,4-5H2,1H3,(H,22,24)
InChIKeyHXKIVVPCEPVXCT-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.89
Rot. Bonds1

About 7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 143412991) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

Compound Name7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
PubChem CID143412991
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC1C(=O)N(c2cccs2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C21H18N4OS/c1-11-14-8-16-15(9-17(14)25(21(11)26)18-6-3-7-27-18)13-5-2-4-12-10-22-24-19(12)20(13)23-16/h3,6-11,23H,2,4-5H2,1H3,(H,22,24)
InChIKeyHXKIVVPCEPVXCT-UHFFFAOYSA-N
XLogP4.89
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The IUPAC name of 7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 143412991) is 7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.
What is the SMILES notation for 7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The canonical SMILES for 7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is CC1C(=O)N(c2cccs2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The InChIKey is HXKIVVPCEPVXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-11-14-8-16-15(9-17(14)25(21(11)26)18-6-3-7-27-18)13-5-2-4-12-10-22-24-19(12)20(13)23-16/h3,6-11,23H,2,4-5H2,1H3,(H,22,24).
What are the key properties of 7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 374.47 g/mol, XLogP of 4.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-thiophen-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 143412991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).