2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium

C20H29N6OS+ — CID 2034937

IUPAC2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=O)c1nc2c3c4c(sc3nc(C)n2n1)CC[C@H](C)C4
InChIInChI=1S/C20H28N6OS/c1-5-25(6-2)10-9-21-19(27)17-23-18-16-14-11-12(3)7-8-15(14)28-20(16)22-13(4)26(18)24-17/h12H,5-11H2,1-4H3,(H,21,27)/p+1/t12-/m0/s1
InChIKeyZHEMQDKHRQEOSJ-LBPRGKRZSA-O
MW401.56 g/mol
LogP1.43
Rot. Bonds6

About 2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium

2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium (PubChem CID 2034937) has the molecular formula C20H29N6OS+ and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium
PubChem CID2034937
Molecular FormulaC20H29N6OS+
Molecular Weight401.56 g/mol
Exact Mass401.21
IUPAC Name2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=O)c1nc2c3c4c(sc3nc(C)n2n1)CC[C@H](C)C4
InChIInChI=1S/C20H28N6OS/c1-5-25(6-2)10-9-21-19(27)17-23-18-16-14-11-12(3)7-8-15(14)28-20(16)22-13(4)26(18)24-17/h12H,5-11H2,1-4H3,(H,21,27)/p+1/t12-/m0/s1
InChIKeyZHEMQDKHRQEOSJ-LBPRGKRZSA-O
XLogP1.43
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium with MolForge

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Related Compounds

2-[[(14R)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium
CID 2034935
diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium
CID 2030618
(14S)-7,14-dimethyl-N-(3-morpholin-4-ylpropyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 2032242
N-(2-hydroxyethyl)-7,15-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4860407
(E)-3-(7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid
CID 6225319
N-(3-ethoxypropyl)-7,15-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4886581
(13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2038015
N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4972171
(14R)-4-(furan-2-yl)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2034818
diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium
CID 7464299
(7,15-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 4886929
3-(14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)propanoic acid
CID 4885987

Frequently Asked Questions

What is the IUPAC name of 2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium?
The IUPAC name of 2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium (CID 2034937) is 2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium?
The canonical SMILES for 2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium is CC[NH+](CC)CCNC(=O)c1nc2c3c4c(sc3nc(C)n2n1)CC[C@H](C)C4.
What is the InChIKey of 2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium?
The InChIKey is ZHEMQDKHRQEOSJ-LBPRGKRZSA-O. The full InChI is InChI=1S/C20H28N6OS/c1-5-25(6-2)10-9-21-19(27)17-23-18-16-14-11-12(3)7-8-15(14)28-20(16)22-13(4)26(18)24-17/h12H,5-11H2,1-4H3,(H,21,27)/p+1/t12-/m0/s1.
What are the key properties of 2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium?
2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium has a molecular weight of 401.56 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium is sourced from PubChem (CID 2034937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).