2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide

C22H23N5OS3 — CID 3206529

IUPAC2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)NCc5cccs5)nnc4c23)C1
InChIInChI=1S/C22H23N5OS3/c1-12-4-7-15-16(9-12)31-21-18(15)20-25-26-22(27(20)19(24-21)13-5-6-13)30-11-17(28)23-10-14-3-2-8-29-14/h2-3,8,12-13H,4-7,9-11H2,1H3,(H,23,28)
InChIKeyLMJGDTUGRPPMAK-UHFFFAOYSA-N
MW469.66 g/mol
LogP4.81
Rot. Bonds6

About 2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide

2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3206529) has the molecular formula C22H23N5OS3 and a molecular weight of 469.66 g/mol. Its IUPAC name is 2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3206529
Molecular FormulaC22H23N5OS3
Molecular Weight469.66 g/mol
Exact Mass469.11
IUPAC Name2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)NCc5cccs5)nnc4c23)C1
InChIInChI=1S/C22H23N5OS3/c1-12-4-7-15-16(9-12)31-21-18(15)20-25-26-22(27(20)19(24-21)13-5-6-13)30-11-17(28)23-10-14-3-2-8-29-14/h2-3,8,12-13H,4-7,9-11H2,1H3,(H,23,28)
InChIKeyLMJGDTUGRPPMAK-UHFFFAOYSA-N
XLogP4.81
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[(7,13-dimethyl-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-(thiophen-2-ylmethyl)acetamide
CID 3203735
2-[[(13R)-7-cyclopropyl-13-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]acetamide
CID 6557734
2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4203370
N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-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]acetamide
CID 3206502
ethyl 2-[(7-cyclopropyl-13-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]acetate
CID 3206484
2-[[(13R)-7-cyclopropyl-13-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-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1440152
2-[(7-cyclopropyl-13-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-(2-methylpiperidin-1-yl)ethanone
CID 3206510
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]-N-(3-fluorophenyl)acetamide
CID 1440037
2-[(7,13-dimethyl-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-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3203727
2-[(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]-N-(1,3-thiazol-2-yl)acetamide
CID 3206450
N'-acetyl-2-[[(13S)-7-ethyl-13-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]acetohydrazide
CID 7383304
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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3206473

Frequently Asked Questions

What is the IUPAC name of 2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide (CID 3206529) is 2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide is CC1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)NCc5cccs5)nnc4c23)C1.
What is the InChIKey of 2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is LMJGDTUGRPPMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS3/c1-12-4-7-15-16(9-12)31-21-18(15)20-25-26-22(27(20)19(24-21)13-5-6-13)30-11-17(28)23-10-14-3-2-8-29-14/h2-3,8,12-13H,4-7,9-11H2,1H3,(H,23,28).
What are the key properties of 2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide?
2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 469.66 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-cyclopropyl-13-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]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3206529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).