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,N-bis(2-methylpropyl)acetamide

C20H29N3O2S2 — CID 2491320

IUPAC2-[(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,N-bis(2-methylpropyl)acetamide
SMILESCC(C)CN(CC(C)C)C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3
InChIInChI=1S/C20H29N3O2S2/c1-12(2)9-23(10-13(3)4)16(24)11-26-20-21-18-17(19(25)22(20)5)14-7-6-8-15(14)27-18/h12-13H,6-11H2,1-5H3
InChIKeyFWJWUWVLCIMUAT-UHFFFAOYSA-N
MW407.61 g/mol
LogP3.72
Rot. Bonds7

About 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,N-bis(2-methylpropyl)acetamide

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,N-bis(2-methylpropyl)acetamide (PubChem CID 2491320) has the molecular formula C20H29N3O2S2 and a molecular weight of 407.61 g/mol. Its IUPAC name is 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,N-bis(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(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,N-bis(2-methylpropyl)acetamide
PubChem CID2491320
Molecular FormulaC20H29N3O2S2
Molecular Weight407.61 g/mol
Exact Mass407.17
IUPAC Name2-[(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,N-bis(2-methylpropyl)acetamide
SMILESCC(C)CN(CC(C)C)C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3
InChIInChI=1S/C20H29N3O2S2/c1-12(2)9-23(10-13(3)4)16(24)11-26-20-21-18-17(19(25)22(20)5)14-7-6-8-15(14)27-18/h12-13H,6-11H2,1-5H3
InChIKeyFWJWUWVLCIMUAT-UHFFFAOYSA-N
XLogP3.72
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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,N-bis(2-methylpropyl)acetamide with MolForge

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Related Compounds

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-benzyl-N-ethyl-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 37059286
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
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
N-methyl-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-phenylacetamide
CID 2491475
N-butyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 8570467
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
N-cyclopropyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2706259
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-[[(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
11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2258983
10-(5-hydroxypentylsulfanyl)-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 51102991

Frequently Asked Questions

What is the IUPAC name of 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,N-bis(2-methylpropyl)acetamide?
The IUPAC name of 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,N-bis(2-methylpropyl)acetamide (CID 2491320) is 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,N-bis(2-methylpropyl)acetamide.
What is the SMILES notation for 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,N-bis(2-methylpropyl)acetamide?
The canonical SMILES for 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,N-bis(2-methylpropyl)acetamide is CC(C)CN(CC(C)C)C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3.
What is the InChIKey of 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,N-bis(2-methylpropyl)acetamide?
The InChIKey is FWJWUWVLCIMUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S2/c1-12(2)9-23(10-13(3)4)16(24)11-26-20-21-18-17(19(25)22(20)5)14-7-6-8-15(14)27-18/h12-13H,6-11H2,1-5H3.
What are the key properties of 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,N-bis(2-methylpropyl)acetamide?
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,N-bis(2-methylpropyl)acetamide has a molecular weight of 407.61 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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,N-bis(2-methylpropyl)acetamide is sourced from PubChem (CID 2491320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).