4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one

C17H25N5OS — CID 95797966

IUPAC4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
SMILESCCc1c(C)sc2nc(C(C)C)n3c(=O)n(CCN(C)C)nc3c12
InChIInChI=1S/C17H25N5OS/c1-7-12-11(4)24-16-13(12)15-19-21(9-8-20(5)6)17(23)22(15)14(18-16)10(2)3/h10H,7-9H2,1-6H3
InChIKeySVILQQJBTVVJHQ-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.66
Rot. Bonds5

About 4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one

4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one (PubChem CID 95797966) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
PubChem CID95797966
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
SMILESCCc1c(C)sc2nc(C(C)C)n3c(=O)n(CCN(C)C)nc3c12
InChIInChI=1S/C17H25N5OS/c1-7-12-11(4)24-16-13(12)15-19-21(9-8-20(5)6)17(23)22(15)14(18-16)10(2)3/h10H,7-9H2,1-6H3
InChIKeySVILQQJBTVVJHQ-UHFFFAOYSA-N
XLogP2.66
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one (CID 95797966) is 4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one is CCc1c(C)sc2nc(C(C)C)n3c(=O)n(CCN(C)C)nc3c12.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The InChIKey is SVILQQJBTVVJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-7-12-11(4)24-16-13(12)15-19-21(9-8-20(5)6)17(23)22(15)14(18-16)10(2)3/h10H,7-9H2,1-6H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one has a molecular weight of 347.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one is sourced from PubChem (CID 95797966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).