(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C13H14N6OS — CID 124623256

IUPAC(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESNc1nc(N)nc(S[C@H]2CCc3ccccc3NC2=O)n1
InChIInChI=1S/C13H14N6OS/c14-11-17-12(15)19-13(18-11)21-9-6-5-7-3-1-2-4-8(7)16-10(9)20/h1-4,9H,5-6H2,(H,16,20)(H4,14,15,17,18,19)/t9-/m0/s1
InChIKeyIETGIXCHUZSWRA-VIFPVBQESA-N
MW302.36 g/mol
LogP1.08
Rot. Bonds2

About (3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 124623256) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is (3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID124623256
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESNc1nc(N)nc(S[C@H]2CCc3ccccc3NC2=O)n1
InChIInChI=1S/C13H14N6OS/c14-11-17-12(15)19-13(18-11)21-9-6-5-7-3-1-2-4-8(7)16-10(9)20/h1-4,9H,5-6H2,(H,16,20)(H4,14,15,17,18,19)/t9-/m0/s1
InChIKeyIETGIXCHUZSWRA-VIFPVBQESA-N
XLogP1.08
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

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(3S)-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
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CID 136781968
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CID 103313700
3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313711
3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134066913
2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid
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(3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
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(3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 124623256) is (3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is Nc1nc(N)nc(S[C@H]2CCc3ccccc3NC2=O)n1.
What is the InChIKey of (3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is IETGIXCHUZSWRA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N6OS/c14-11-17-12(15)19-13(18-11)21-9-6-5-7-3-1-2-4-8(7)16-10(9)20/h1-4,9H,5-6H2,(H,16,20)(H4,14,15,17,18,19)/t9-/m0/s1.
What are the key properties of (3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 302.36 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 124623256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).