(2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide

C11H12Cl2N4OS — CID 61180448

IUPAC(2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C11H12Cl2N4OS/c1-4(2)7(14)11(18)15-8-5(12)3-6(13)9-10(8)17-19-16-9/h3-4,7H,14H2,1-2H3,(H,15,18)/t7-/m0/s1
InChIKeyLMQGSGPQAXBEMN-ZETCQYMHSA-N
MW319.22 g/mol
LogP3.64
Rot. Bonds3

About (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide

(2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide (PubChem CID 61180448) has the molecular formula C11H12Cl2N4OS and a molecular weight of 319.22 g/mol. Its IUPAC name is (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide
PubChem CID61180448
Molecular FormulaC11H12Cl2N4OS
Molecular Weight319.22 g/mol
Exact Mass318.01
IUPAC Name(2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C11H12Cl2N4OS/c1-4(2)7(14)11(18)15-8-5(12)3-6(13)9-10(8)17-19-16-9/h3-4,7H,14H2,1-2H3,(H,15,18)/t7-/m0/s1
InChIKeyLMQGSGPQAXBEMN-ZETCQYMHSA-N
XLogP3.64
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide (CID 61180448) is (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide is CC(C)[C@H](N)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide?
The InChIKey is LMQGSGPQAXBEMN-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12Cl2N4OS/c1-4(2)7(14)11(18)15-8-5(12)3-6(13)9-10(8)17-19-16-9/h3-4,7H,14H2,1-2H3,(H,15,18)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide?
(2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide has a molecular weight of 319.22 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide is sourced from PubChem (CID 61180448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).