3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C30H29BrN4O2S2 — CID 4025463

IUPAC3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCc1ccccc1-n1c(=O)c2c3c(sc2n2c(SCC(=O)c4ccc(Br)cc4)nnc12)CC(C(C)(C)C)CC3
InChIInChI=1S/C30H29BrN4O2S2/c1-17-7-5-6-8-22(17)34-26(37)25-21-14-11-19(30(2,3)4)15-24(21)39-27(25)35-28(34)32-33-29(35)38-16-23(36)18-9-12-20(31)13-10-18/h5-10,12-13,19H,11,14-16H2,1-4H3
InChIKeyGBSTVAXQYXFJBP-UHFFFAOYSA-N
MW621.63 g/mol
LogP7.29
Rot. Bonds5

About 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 4025463) has the molecular formula C30H29BrN4O2S2 and a molecular weight of 621.63 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID4025463
Molecular FormulaC30H29BrN4O2S2
Molecular Weight621.63 g/mol
Exact Mass620.09
IUPAC Name3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCc1ccccc1-n1c(=O)c2c3c(sc2n2c(SCC(=O)c4ccc(Br)cc4)nnc12)CC(C(C)(C)C)CC3
InChIInChI=1S/C30H29BrN4O2S2/c1-17-7-5-6-8-22(17)34-26(37)25-21-14-11-19(30(2,3)4)15-24(21)39-27(25)35-28(34)32-33-29(35)38-16-23(36)18-9-12-20(31)13-10-18/h5-10,12-13,19H,11,14-16H2,1-4H3
InChIKeyGBSTVAXQYXFJBP-UHFFFAOYSA-N
XLogP7.29
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.63
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-tert-butyl-7-phenyl-3-prop-2-enylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2947445
(13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 41022138
3,8-bis(benzylsulfanyl)-16-tert-butyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3892946
2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
CID 3909684
7-tert-butyl-2-hydrazinyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735853
7-tert-butyl-3-(2-methylphenyl)-2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3824314
3-ethylsulfanyl-13-methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3560530
(12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 98050518
(12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2068905
(7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1393307
13-methyl-7-phenyl-3-prop-2-enylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3780655
4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
CID 6737895

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 4025463) is 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is Cc1ccccc1-n1c(=O)c2c3c(sc2n2c(SCC(=O)c4ccc(Br)cc4)nnc12)CC(C(C)(C)C)CC3.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is GBSTVAXQYXFJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O2S2/c1-17-7-5-6-8-22(17)34-26(37)25-21-14-11-19(30(2,3)4)15-24(21)39-27(25)35-28(34)32-33-29(35)38-16-23(36)18-9-12-20(31)13-10-18/h5-10,12-13,19H,11,14-16H2,1-4H3.
What are the key properties of 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 621.63 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 4025463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).