10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C24H30N4O2S2 — CID 24653750

IUPAC10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1cccc1C1CCCCCN1C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C24H30N4O2S2/c1-27-12-6-9-17(27)18-8-3-2-4-13-28(18)21(29)11-14-31-15-20-25-23(30)22-16-7-5-10-19(16)32-24(22)26-20/h6,9,12,18H,2-5,7-8,10-11,13-15H2,1H3,(H,25,26,30)
InChIKeyAIAZOJXOSPJAER-UHFFFAOYSA-N
MW470.66 g/mol
LogP4.58
Rot. Bonds6

About 10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 24653750) has the molecular formula C24H30N4O2S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID24653750
Molecular FormulaC24H30N4O2S2
Molecular Weight470.66 g/mol
Exact Mass470.18
IUPAC Name10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1cccc1C1CCCCCN1C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C24H30N4O2S2/c1-27-12-6-9-17(27)18-8-3-2-4-13-28(18)21(29)11-14-31-15-20-25-23(30)22-16-7-5-10-19(16)32-24(22)26-20/h6,9,12,18H,2-5,7-8,10-11,13-15H2,1H3,(H,25,26,30)
InChIKeyAIAZOJXOSPJAER-UHFFFAOYSA-N
XLogP4.58
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24685154
3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 60575826
N-cyclohexyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 8713363
10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride
CID 119486986
N-[2-(N-methylanilino)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 24655102
3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-phenylmethoxypropanamide
CID 32579255
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 55339772
10-[3-oxo-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24649470
N-(4-methoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26719724
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 55519976
2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928956
2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55493822

Frequently Asked Questions

What is the IUPAC name of 10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 24653750) is 10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cn1cccc1C1CCCCCN1C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of 10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is AIAZOJXOSPJAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S2/c1-27-12-6-9-17(27)18-8-3-2-4-13-28(18)21(29)11-14-31-15-20-25-23(30)22-16-7-5-10-19(16)32-24(22)26-20/h6,9,12,18H,2-5,7-8,10-11,13-15H2,1H3,(H,25,26,30).
What are the key properties of 10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 470.66 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 24653750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).