4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene

C19H16N4S — CID 51390759

IUPAC4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
SMILESc1ccc([C@@H]2C[C@@H]2c2nc3c4c5c(sc4ncn3n2)CCC5)cc1
InChIInChI=1S/C19H16N4S/c1-2-5-11(6-3-1)13-9-14(13)17-21-18-16-12-7-4-8-15(12)24-19(16)20-10-23(18)22-17/h1-3,5-6,10,13-14H,4,7-9H2/t13-,14-/m0/s1
InChIKeyXOPZBOGDGAAQJL-KBPBESRZSA-N
MW332.43 g/mol
LogP4.10
Rot. Bonds2

About 4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene

4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene (PubChem CID 51390759) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene.

Molecular Properties

Compound Name4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
PubChem CID51390759
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
SMILESc1ccc([C@@H]2C[C@@H]2c2nc3c4c5c(sc4ncn3n2)CCC5)cc1
InChIInChI=1S/C19H16N4S/c1-2-5-11(6-3-1)13-9-14(13)17-21-18-16-12-7-4-8-15(12)24-19(16)20-10-23(18)22-17/h1-3,5-6,10,13-14H,4,7-9H2/t13-,14-/m0/s1
InChIKeyXOPZBOGDGAAQJL-KBPBESRZSA-N
XLogP4.10
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene with MolForge

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Related Compounds

13-tert-butyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 17022061
4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 5306537
4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 946996
2-(10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaen-4-yl)acetonitrile
CID 10538938
4-[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4774246
12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19583878
4-(furan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 773036
4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 51392270
15-[(2,6-dimethylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 3721134
4-[(3,4-dichlorophenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4773523
4-[(3,5-dimethylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4774013
5-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 2841058

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
The IUPAC name of 4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene (CID 51390759) is 4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene.
What is the SMILES notation for 4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
The canonical SMILES for 4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene is c1ccc([C@@H]2C[C@@H]2c2nc3c4c5c(sc4ncn3n2)CCC5)cc1.
What is the InChIKey of 4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
The InChIKey is XOPZBOGDGAAQJL-KBPBESRZSA-N. The full InChI is InChI=1S/C19H16N4S/c1-2-5-11(6-3-1)13-9-14(13)17-21-18-16-12-7-4-8-15(12)24-19(16)20-10-23(18)22-17/h1-3,5-6,10,13-14H,4,7-9H2/t13-,14-/m0/s1.
What are the key properties of 4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene has a molecular weight of 332.43 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene is sourced from PubChem (CID 51390759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).