N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

C17H23N3O2S2 — CID 7739041

IUPACN-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESCC(C)[C@H](C)NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3
InChIInChI=1S/C17H23N3O2S2/c1-9(2)10(3)18-13(21)8-23-17-19-15-14(16(22)20(17)4)11-6-5-7-12(11)24-15/h9-10H,5-8H2,1-4H3,(H,18,21)/t10-/m0/s1
InChIKeyKLLHNARDDPXSTP-JTQLQIEISA-N
MW365.52 g/mol
LogP2.74
Rot. Bonds5

About N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (PubChem CID 7739041) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
PubChem CID7739041
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC NameN-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESCC(C)[C@H](C)NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3
InChIInChI=1S/C17H23N3O2S2/c1-9(2)10(3)18-13(21)8-23-17-19-15-14(16(22)20(17)4)11-6-5-7-12(11)24-15/h9-10H,5-8H2,1-4H3,(H,18,21)/t10-/m0/s1
InChIKeyKLLHNARDDPXSTP-JTQLQIEISA-N
XLogP2.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylbutan-2-yl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4811785
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2665921
2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2666046
N-[[(2S)-butan-2-yl]carbamoyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7739215
N-carbamoyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491367
N-(3-methylbutan-2-yl)-2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 55317645
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7739052
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
N-(3-methylbutan-2-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4811723
N-cyclopropyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2706259
2-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-propan-2-ylacetamide
CID 7211408
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (CID 7739041) is N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is CC(C)[C@H](C)NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3.
What is the InChIKey of N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The InChIKey is KLLHNARDDPXSTP-JTQLQIEISA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-9(2)10(3)18-13(21)8-23-17-19-15-14(16(22)20(17)4)11-6-5-7-12(11)24-15/h9-10H,5-8H2,1-4H3,(H,18,21)/t10-/m0/s1.
What are the key properties of N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide has a molecular weight of 365.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is sourced from PubChem (CID 7739041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).