3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide

C23H27N3O2S — CID 170384113

IUPAC3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide
SMILESCCCc1nc2sc(C(=O)NCCc3ccc(C)c(O)c3)c(N)c2c2c1CCC2
InChIInChI=1S/C23H27N3O2S/c1-3-5-17-15-6-4-7-16(15)19-20(24)21(29-23(19)26-17)22(28)25-11-10-14-9-8-13(2)18(27)12-14/h8-9,12,27H,3-7,10-11,24H2,1-2H3,(H,25,28)
InChIKeyOROBGIOSXVORFU-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.31
Rot. Bonds6

About 3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide

3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide (PubChem CID 170384113) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide
PubChem CID170384113
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide
SMILESCCCc1nc2sc(C(=O)NCCc3ccc(C)c(O)c3)c(N)c2c2c1CCC2
InChIInChI=1S/C23H27N3O2S/c1-3-5-17-15-6-4-7-16(15)19-20(24)21(29-23(19)26-17)22(28)25-11-10-14-9-8-13(2)18(27)12-14/h8-9,12,27H,3-7,10-11,24H2,1-2H3,(H,25,28)
InChIKeyOROBGIOSXVORFU-UHFFFAOYSA-N
XLogP4.31
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 707443
1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 7366085
1-amino-N,N,5-triethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
CID 770116
3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde
CID 166975756
3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;hydrochloride
CID 155566919
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3-amino-N-(2-hydroxyethyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 14510410
3-amino-4,6-dimethyl-N-[2-(5-methylfuran-2-yl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 177433907
N-[2-(3-acetylphenyl)ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 158878428
(1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)-pyridin-2-ylmethanone
CID 26987116

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide?
The IUPAC name of 3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide (CID 170384113) is 3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide is CCCc1nc2sc(C(=O)NCCc3ccc(C)c(O)c3)c(N)c2c2c1CCC2.
What is the InChIKey of 3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide?
The InChIKey is OROBGIOSXVORFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-3-5-17-15-6-4-7-16(15)19-20(24)21(29-23(19)26-17)22(28)25-11-10-14-9-8-13(2)18(27)12-14/h8-9,12,27H,3-7,10-11,24H2,1-2H3,(H,25,28).
What are the key properties of 3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide?
3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-hydroxy-4-methylphenyl)ethyl]-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxamide is sourced from PubChem (CID 170384113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).