14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one

C28H17BrN2O3S — CID 3376116

IUPAC14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one
SMILESCOc1ccc(-c2c3c(nc4sc(C(=O)c5ccc(Br)cc5)c(N)c24)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C28H17BrN2O3S/c1-34-17-12-8-14(9-13-17)20-21-18-4-2-3-5-19(18)26(33)24(21)31-28-22(20)23(30)27(35-28)25(32)15-6-10-16(29)11-7-15/h2-13H,30H2,1H3
InChIKeyHTWGHTAUOVZBBU-UHFFFAOYSA-N
MW541.43 g/mol
LogP6.76
Rot. Bonds4

About 14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one

14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one (PubChem CID 3376116) has the molecular formula C28H17BrN2O3S and a molecular weight of 541.43 g/mol. Its IUPAC name is 14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one.

Molecular Properties

Compound Name14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one
PubChem CID3376116
Molecular FormulaC28H17BrN2O3S
Molecular Weight541.43 g/mol
Exact Mass540.01
IUPAC Name14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one
SMILESCOc1ccc(-c2c3c(nc4sc(C(=O)c5ccc(Br)cc5)c(N)c24)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C28H17BrN2O3S/c1-34-17-12-8-14(9-13-17)20-21-18-4-2-3-5-19(18)26(33)24(21)31-28-22(20)23(30)27(35-28)25(32)15-6-10-16(29)11-7-15/h2-13H,30H2,1H3
InChIKeyHTWGHTAUOVZBBU-UHFFFAOYSA-N
XLogP6.76
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.43
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one with MolForge

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Related Compounds

13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one
CID 1022255
1-[3-amino-2-benzoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridin-5-yl]ethanone
CID 14268896
3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 1068793
(3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-methoxyphenyl)methanone
CID 42648256
methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate
CID 90469290
2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone
CID 4265083
[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(4-methylphenyl)methanone
CID 1004090
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
(3-amino-4-naphthalen-1-yl-6-phenylthieno[2,3-b]pyridin-2-yl)-(4-ethoxyphenyl)methanone
CID 35583177
[2-(4-bromophenyl)quinolin-3-yl]-(4-methoxyphenyl)methanone
CID 164676439
ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 1390732
(3-amino-6-propan-2-ylthieno[2,3-b]pyridin-2-yl)-(4-methoxyphenyl)methanone
CID 23773346

Frequently Asked Questions

What is the IUPAC name of 14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one?
The IUPAC name of 14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one (CID 3376116) is 14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one.
What is the SMILES notation for 14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one?
The canonical SMILES for 14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one is COc1ccc(-c2c3c(nc4sc(C(=O)c5ccc(Br)cc5)c(N)c24)C(=O)c2ccccc2-3)cc1.
What is the InChIKey of 14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one?
The InChIKey is HTWGHTAUOVZBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrN2O3S/c1-34-17-12-8-14(9-13-17)20-21-18-4-2-3-5-19(18)26(33)24(21)31-28-22(20)23(30)27(35-28)25(32)15-6-10-16(29)11-7-15/h2-13H,30H2,1H3.
What are the key properties of 14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one?
14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one has a molecular weight of 541.43 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-amino-13-(4-bromobenzoyl)-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one is sourced from PubChem (CID 3376116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).