(5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C16H22N6OS — CID 97117904

IUPAC(5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@H]1CCc2sc(C(=O)NCc3nc(N)nc(N(C)C)n3)cc2C1
InChIInChI=1S/C16H22N6OS/c1-9-4-5-11-10(6-9)7-12(24-11)14(23)18-8-13-19-15(17)21-16(20-13)22(2)3/h7,9H,4-6,8H2,1-3H3,(H,18,23)(H2,17,19,20,21)/t9-/m0/s1
InChIKeyOKBCWMAAZOWBSP-VIFPVBQESA-N
MW346.46 g/mol
LogP1.64
Rot. Bonds4

About (5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 97117904) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is (5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID97117904
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name(5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@H]1CCc2sc(C(=O)NCc3nc(N)nc(N(C)C)n3)cc2C1
InChIInChI=1S/C16H22N6OS/c1-9-4-5-11-10(6-9)7-12(24-11)14(23)18-8-13-19-15(17)21-16(20-13)22(2)3/h7,9H,4-6,8H2,1-3H3,(H,18,23)(H2,17,19,20,21)/t9-/m0/s1
InChIKeyOKBCWMAAZOWBSP-VIFPVBQESA-N
XLogP1.64
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 97117904) is (5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C[C@H]1CCc2sc(C(=O)NCc3nc(N)nc(N(C)C)n3)cc2C1.
What is the InChIKey of (5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is OKBCWMAAZOWBSP-VIFPVBQESA-N. The full InChI is InChI=1S/C16H22N6OS/c1-9-4-5-11-10(6-9)7-12(24-11)14(23)18-8-13-19-15(17)21-16(20-13)22(2)3/h7,9H,4-6,8H2,1-3H3,(H,18,23)(H2,17,19,20,21)/t9-/m0/s1.
What are the key properties of (5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 97117904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).