2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

C24H25N5OS2 — CID 3218880

IUPAC2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc2c3c4c(sc3nc(Cc3ccccc3)n12)CCCC4)N1CCCC1
InChIInChI=1S/C24H25N5OS2/c30-20(28-12-6-7-13-28)15-31-24-27-26-22-21-17-10-4-5-11-18(17)32-23(21)25-19(29(22)24)14-16-8-2-1-3-9-16/h1-3,8-9H,4-7,10-15H2
InChIKeyHHKNWPBKDVKYNP-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.52
Rot. Bonds5

About 2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 3218880) has the molecular formula C24H25N5OS2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID3218880
Molecular FormulaC24H25N5OS2
Molecular Weight463.63 g/mol
Exact Mass463.15
IUPAC Name2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc2c3c4c(sc3nc(Cc3ccccc3)n12)CCCC4)N1CCCC1
InChIInChI=1S/C24H25N5OS2/c30-20(28-12-6-7-13-28)15-31-24-27-26-22-21-17-10-4-5-11-18(17)32-23(21)25-19(29(22)24)14-16-8-2-1-3-9-16/h1-3,8-9H,4-7,10-15H2
InChIKeyHHKNWPBKDVKYNP-UHFFFAOYSA-N
XLogP4.52
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenylethanone
CID 1079802
2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 3203849
2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1440061
2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 3197571
10-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2529574
1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
CID 1465939
1-[(3R)-3-methylpiperidin-1-yl]-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
CID 1465964
3-(2-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2458529
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
CID 1463331
2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 1440058
2-[[(13S)-13-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1466002
11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 40907857

Frequently Asked Questions

What is the IUPAC name of 2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 3218880) is 2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc2c3c4c(sc3nc(Cc3ccccc3)n12)CCCC4)N1CCCC1.
What is the InChIKey of 2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is HHKNWPBKDVKYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS2/c30-20(28-12-6-7-13-28)15-31-24-27-26-22-21-17-10-4-5-11-18(17)32-23(21)25-19(29(22)24)14-16-8-2-1-3-9-16/h1-3,8-9H,4-7,10-15H2.
What are the key properties of 2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 463.63 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 3218880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).