2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide

C27H27N3O4S — CID 126010168

IUPAC2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C27H27N3O4S/c1-33-21-15-17(13-14-20(21)34-16-23(31)28-18-9-5-4-6-10-18)25-29-26(32)24-19-11-7-2-3-8-12-22(19)35-27(24)30-25/h4-6,9-10,13-15H,2-3,7-8,11-12,16H2,1H3,(H,28,31)(H,29,30,32)
InChIKeySQDNKHRIBFOXPB-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.34
Rot. Bonds6

About 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide

2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide (PubChem CID 126010168) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide
PubChem CID126010168
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C27H27N3O4S/c1-33-21-15-17(13-14-20(21)34-16-23(31)28-18-9-5-4-6-10-18)25-29-26(32)24-19-11-7-2-3-8-12-22(19)35-27(24)30-25/h4-6,9-10,13-15H,2-3,7-8,11-12,16H2,1H3,(H,28,31)(H,29,30,32)
InChIKeySQDNKHRIBFOXPB-UHFFFAOYSA-N
XLogP5.34
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide with MolForge

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Related Compounds

2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide
CID 126000711
5-(3,4-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 3582850
2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 19587884
2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid
CID 2927432
2-[3-methoxy-4-(1-phenylethoxy)phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56726813
2-[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3312506
5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 126001325
N-(4-bromophenyl)-2-[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetamide
CID 168551679
2-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2047257
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
(7R)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40896566
5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 1015949

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide (CID 126010168) is 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide is COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide?
The InChIKey is SQDNKHRIBFOXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-33-21-15-17(13-14-20(21)34-16-23(31)28-18-9-5-4-6-10-18)25-29-26(32)24-19-11-7-2-3-8-12-22(19)35-27(24)30-25/h4-6,9-10,13-15H,2-3,7-8,11-12,16H2,1H3,(H,28,31)(H,29,30,32).
What are the key properties of 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide?
2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide has a molecular weight of 489.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126010168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).