3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide

C21H23N3O4S — CID 3946042

IUPAC3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide
SMILESCOc1cc(C(=O)Nc2ncnc3sc4c(c23)CCCCC4)cc(OC)c1OC
InChIInChI=1S/C21H23N3O4S/c1-26-14-9-12(10-15(27-2)18(14)28-3)20(25)24-19-17-13-7-5-4-6-8-16(13)29-21(17)23-11-22-19/h9-11H,4-8H2,1-3H3,(H,22,23,24,25)
InChIKeyNPEBTNPZVCZZPQ-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.24
Rot. Bonds5

About 3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide

3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide (PubChem CID 3946042) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide
PubChem CID3946042
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide
SMILESCOc1cc(C(=O)Nc2ncnc3sc4c(c23)CCCCC4)cc(OC)c1OC
InChIInChI=1S/C21H23N3O4S/c1-26-14-9-12(10-15(27-2)18(14)28-3)20(25)24-19-17-13-7-5-4-6-8-16(13)29-21(17)23-11-22-19/h9-11H,4-8H2,1-3H3,(H,22,23,24,25)
InChIKeyNPEBTNPZVCZZPQ-UHFFFAOYSA-N
XLogP4.24
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide
CID 2308075
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea
CID 10785411
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
2-bromo-6-methoxy-4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 3135530
2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1159707
N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid
CID 67554009
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate
CID 133350026
2-methoxy-4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenol
CID 135938380
methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
CID 3856017
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide (CID 3946042) is 3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide is COc1cc(C(=O)Nc2ncnc3sc4c(c23)CCCCC4)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide?
The InChIKey is NPEBTNPZVCZZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-26-14-9-12(10-15(27-2)18(14)28-3)20(25)24-19-17-13-7-5-4-6-8-16(13)29-21(17)23-11-22-19/h9-11H,4-8H2,1-3H3,(H,22,23,24,25).
What are the key properties of 3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide?
3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide has a molecular weight of 413.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide is sourced from PubChem (CID 3946042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).