7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C16H20N4S2 — CID 3203747

IUPAC7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCSc1nnc2c3c4c(sc3nc(CC)n12)CC(C)CC4
InChIInChI=1S/C16H20N4S2/c1-4-12-17-15-13(10-7-6-9(3)8-11(10)22-15)14-18-19-16(20(12)14)21-5-2/h9H,4-8H2,1-3H3
InChIKeyZEMDKDGZTMRKDC-UHFFFAOYSA-N
MW332.50 g/mol
LogP4.14
Rot. Bonds3

About 7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 3203747) has the molecular formula C16H20N4S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID3203747
Molecular FormulaC16H20N4S2
Molecular Weight332.50 g/mol
Exact Mass332.11
IUPAC Name7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCSc1nnc2c3c4c(sc3nc(CC)n12)CC(C)CC4
InChIInChI=1S/C16H20N4S2/c1-4-12-17-15-13(10-7-6-9(3)8-11(10)22-15)14-18-19-16(20(12)14)21-5-2/h9H,4-8H2,1-3H3
InChIKeyZEMDKDGZTMRKDC-UHFFFAOYSA-N
XLogP4.14
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Related Compounds

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-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]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3203755
4-[(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)sulfanylmethyl]-1H-quinolin-2-one
CID 3203762
(13R)-13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 947953
2-[(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]-N-(2-methoxy-5-methylphenyl)acetamide
CID 3203788
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-[[(13S)-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,N-diethylacetamide
CID 7383286
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
5,13-dimethyl-7-methylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2928344
ethyl 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]acetate
CID 3206422
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-[[(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

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 3203747) is 7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CCSc1nnc2c3c4c(sc3nc(CC)n12)CC(C)CC4.
What is the InChIKey of 7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is ZEMDKDGZTMRKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S2/c1-4-12-17-15-13(10-7-6-9(3)8-11(10)22-15)14-18-19-16(20(12)14)21-5-2/h9H,4-8H2,1-3H3.
What are the key properties of 7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 332.50 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 3203747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).