(2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C23H28N2OS — CID 12049562

IUPAC(2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCc1cc2c(s1)CCN(CCCC[C@@]13CCCc4cccc(c41)NC3=O)C2
InChIInChI=1S/C23H28N2OS/c1-16-14-18-15-25(13-9-20(18)27-16)12-3-2-10-23-11-5-7-17-6-4-8-19(21(17)23)24-22(23)26/h4,6,8,14H,2-3,5,7,9-13,15H2,1H3,(H,24,26)/t23-/m1/s1
InChIKeyZEJVRNLENIYKIL-HSZRJFAPSA-N
MW380.56 g/mol
LogP4.81
Rot. Bonds5

About (2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

(2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 12049562) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol. Its IUPAC name is (2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name(2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID12049562
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name(2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCc1cc2c(s1)CCN(CCCC[C@@]13CCCc4cccc(c41)NC3=O)C2
InChIInChI=1S/C23H28N2OS/c1-16-14-18-15-25(13-9-20(18)27-16)12-3-2-10-23-11-5-7-17-6-4-8-19(21(17)23)24-22(23)26/h4,6,8,14H,2-3,5,7,9-13,15H2,1H3,(H,24,26)/t23-/m1/s1
InChIKeyZEJVRNLENIYKIL-HSZRJFAPSA-N
XLogP4.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of (2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 12049562) is (2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for (2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for (2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is Cc1cc2c(s1)CCN(CCCC[C@@]13CCCc4cccc(c41)NC3=O)C2.
What is the InChIKey of (2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is ZEJVRNLENIYKIL-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H28N2OS/c1-16-14-18-15-25(13-9-20(18)27-16)12-3-2-10-23-11-5-7-17-6-4-8-19(21(17)23)24-22(23)26/h4,6,8,14H,2-3,5,7,9-13,15H2,1H3,(H,24,26)/t23-/m1/s1.
What are the key properties of (2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
(2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 380.56 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS)-2a-[4-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 12049562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).