6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

C32H27N3O3S — CID 71114097

IUPAC6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
SMILESCCCCc1cc2nc3c4ccc5c6c(ccc(c(=O)n3c2cc1CCCC)c64)C(=O)N(c1cccs1)C5=O
InChIInChI=1S/C32H27N3O3S/c1-3-5-8-18-16-24-25(17-19(18)9-6-4-2)34-29(33-24)20-11-12-22-28-23(14-13-21(27(20)28)30(34)36)32(38)35(31(22)37)26-10-7-15-39-26/h7,10-17H,3-6,8-9H2,1-2H3
InChIKeyNYVLMJSFENWZIU-UHFFFAOYSA-N
MW533.65 g/mol
LogP7.14
Rot. Bonds7

About 6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione (PubChem CID 71114097) has the molecular formula C32H27N3O3S and a molecular weight of 533.65 g/mol. Its IUPAC name is 6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione.

Molecular Properties

Compound Name6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
PubChem CID71114097
Molecular FormulaC32H27N3O3S
Molecular Weight533.65 g/mol
Exact Mass533.18
IUPAC Name6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
SMILESCCCCc1cc2nc3c4ccc5c6c(ccc(c(=O)n3c2cc1CCCC)c64)C(=O)N(c1cccs1)C5=O
InChIInChI=1S/C32H27N3O3S/c1-3-5-8-18-16-24-25(17-19(18)9-6-4-2)34-29(33-24)20-11-12-22-28-23(14-13-21(27(20)28)30(34)36)32(38)35(31(22)37)26-10-7-15-39-26/h7,10-17H,3-6,8-9H2,1-2H3
InChIKeyNYVLMJSFENWZIU-UHFFFAOYSA-N
XLogP7.14
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

C.I. Pigment Orange 43
CID 78141
Bisbenzimidazo[2,1-b:1',2'-j]benzo[lmn][3,8]phenanthroline-6,9-dione
CID 77892
8H-Benzimidazo[2,1-a]thioxantheno[2,1,9-def]isoquinolin-8-one
CID 104462
3-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]benzene-1,3-dicarboxamide
CID 44523949
2-(3-Methoxypropyl)-9(or 10)-methylbenzimidazo[2,1-b]benzo[lmn][3,8]phenanthroline-1,3,6(2H)-trione
CID 104284
Bisbenzimidazo[2,1-a:1',2'-b']anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-6,11-dione
CID 13628082
7H-benzimidazo[2,1-a]benzo[3,4][2]benzothiopyrano[7,8,1-def]isoquinolin-7-one
CID 104461
1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 127048766
[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 127049409
(4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
CID 127049410
[4-(4-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
CID 127052820
[4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
CID 127053106

Frequently Asked Questions

What is the IUPAC name of 6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The IUPAC name of 6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione (CID 71114097) is 6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione.
What is the SMILES notation for 6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The canonical SMILES for 6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione is CCCCc1cc2nc3c4ccc5c6c(ccc(c(=O)n3c2cc1CCCC)c64)C(=O)N(c1cccs1)C5=O.
What is the InChIKey of 6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The InChIKey is NYVLMJSFENWZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O3S/c1-3-5-8-18-16-24-25(17-19(18)9-6-4-2)34-29(33-24)20-11-12-22-28-23(14-13-21(27(20)28)30(34)36)32(38)35(31(22)37)26-10-7-15-39-26/h7,10-17H,3-6,8-9H2,1-2H3.
What are the key properties of 6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione has a molecular weight of 533.65 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dibutyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione is sourced from PubChem (CID 71114097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).