N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide

C27H27N3O3S — CID 46344489

IUPACN-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)CN=C(c3ccc(OC)cc3)c3c2sc2c3CCC2)cc1
InChIInChI=1S/C27H27N3O3S/c1-3-17-7-11-19(12-8-17)29-23(31)16-30-24(32)15-28-26(18-9-13-20(33-2)14-10-18)25-21-5-4-6-22(21)34-27(25)30/h7-14H,3-6,15-16H2,1-2H3,(H,29,31)
InChIKeyCBJGGDNCRWLUID-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.63
Rot. Bonds6

About N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide

N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide (PubChem CID 46344489) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide
PubChem CID46344489
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC NameN-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)CN=C(c3ccc(OC)cc3)c3c2sc2c3CCC2)cc1
InChIInChI=1S/C27H27N3O3S/c1-3-17-7-11-19(12-8-17)29-23(31)16-30-24(32)15-28-26(18-9-13-20(33-2)14-10-18)25-21-5-4-6-22(21)34-27(25)30/h7-14H,3-6,15-16H2,1-2H3,(H,29,31)
InChIKeyCBJGGDNCRWLUID-UHFFFAOYSA-N
XLogP4.63
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide with MolForge

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Related Compounds

1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173752
N-(4-fluorophenyl)-2-[5-(2-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
CID 20956315
5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169715
methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate
CID 3742037
1-[2-(4-methoxyphenyl)-2-oxoethyl]-5-(3-methylphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169730
2-[5-(2-chlorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide
CID 4082000
5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169696
13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 3170579
5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 20956335
9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 3170573
N-(4-ethylphenyl)-2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3137200
5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173781

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide (CID 46344489) is N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide is CCc1ccc(NC(=O)CN2C(=O)CN=C(c3ccc(OC)cc3)c3c2sc2c3CCC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide?
The InChIKey is CBJGGDNCRWLUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-3-17-7-11-19(12-8-17)29-23(31)16-30-24(32)15-28-26(18-9-13-20(33-2)14-10-18)25-21-5-4-6-22(21)34-27(25)30/h7-14H,3-6,15-16H2,1-2H3,(H,29,31).
What are the key properties of N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide?
N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide has a molecular weight of 473.60 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide is sourced from PubChem (CID 46344489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).