6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide

C20H20N8O2S — CID 46193122

IUPAC6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide
SMILESCc1cc(C)c2c(n1)nn1c(N)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)nnc21
InChIInChI=1S/C20H20N8O2S/c1-8-7-9(2)23-17-12(8)18-26-25-14(15(21)28(18)27-17)19(30)24-20-13(16(22)29)10-5-3-4-6-11(10)31-20/h7H,3-6,21H2,1-2H3,(H2,22,29)(H,24,30)
InChIKeyVONCZZZUJWRJCJ-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.16
Rot. Bonds3

About 6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide

6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide (PubChem CID 46193122) has the molecular formula C20H20N8O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide
PubChem CID46193122
Molecular FormulaC20H20N8O2S
Molecular Weight436.50 g/mol
Exact Mass436.14
IUPAC Name6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide
SMILESCc1cc(C)c2c(n1)nn1c(N)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)nnc21
InChIInChI=1S/C20H20N8O2S/c1-8-7-9(2)23-17-12(8)18-26-25-14(15(21)28(18)27-17)19(30)24-20-13(16(22)29)10-5-3-4-6-11(10)31-20/h7H,3-6,21H2,1-2H3,(H2,22,29)(H,24,30)
InChIKeyVONCZZZUJWRJCJ-UHFFFAOYSA-N
XLogP2.16
TPSA154.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide?
The IUPAC name of 6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide (CID 46193122) is 6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide.
What is the SMILES notation for 6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide?
The canonical SMILES for 6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide is Cc1cc(C)c2c(n1)nn1c(N)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)nnc21.
What is the InChIKey of 6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide?
The InChIKey is VONCZZZUJWRJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O2S/c1-8-7-9(2)23-17-12(8)18-26-25-14(15(21)28(18)27-17)19(30)24-20-13(16(22)29)10-5-3-4-6-11(10)31-20/h7H,3-6,21H2,1-2H3,(H2,22,29)(H,24,30).
What are the key properties of 6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide?
6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-11,13-dimethyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxamide is sourced from PubChem (CID 46193122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).